5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoic acid;methyl 5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoate

C63H86O10 — CID 159897508

IUPAC5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoic acid;methyl 5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoate
SMILESCCC(O)(/C=C/c1ccc(C(CC)(CC)c2ccc(OCC(=O)CCC(=O)O)c(C)c2)cc1C)CC.CCC(O)(/C=C/c1ccc(C(CC)(CC)c2ccc(OCC(=O)CCC(=O)OC)c(C)c2)cc1C)CC
InChIInChI=1S/C32H44O5.C31H42O5/c1-8-31(35,9-2)19-18-25-12-13-26(20-23(25)5)32(10-3,11-4)27-14-16-29(24(6)21-27)37-22-28(33)15-17-30(34)36-7;1-7-30(35,8-2)18-17-24-11-12-25(19-22(24)5)31(9-3,10-4)26-13-15-28(23(6)20-26)36-21-27(32)14-16-29(33)34/h12-14,16,18-21,35H,8-11,15,17,22H2,1-7H3;11-13,15,17-20,35H,7-10,14,16,21H2,1-6H3,(H,33,34)/b19-18+;18-17+
InChIKeyNVNMKUPQAPHVDX-JXJMMDRVSA-N
MW1003.37 g/mol
LogP13.66
Rot. Bonds28

About 5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoic acid;methyl 5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoate

5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoic acid;methyl 5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoate (PubChem CID 159897508) has the molecular formula C63H86O10 and a molecular weight of 1003.37 g/mol. Its IUPAC name is 5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoic acid;methyl 5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoate.

Molecular Properties

Compound Name5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoic acid;methyl 5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoate
PubChem CID159897508
Molecular FormulaC63H86O10
Molecular Weight1003.37 g/mol
Exact Mass1002.62
IUPAC Name5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoic acid;methyl 5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoate
SMILESCCC(O)(/C=C/c1ccc(C(CC)(CC)c2ccc(OCC(=O)CCC(=O)O)c(C)c2)cc1C)CC.CCC(O)(/C=C/c1ccc(C(CC)(CC)c2ccc(OCC(=O)CCC(=O)OC)c(C)c2)cc1C)CC
InChIInChI=1S/C32H44O5.C31H42O5/c1-8-31(35,9-2)19-18-25-12-13-26(20-23(25)5)32(10-3,11-4)27-14-16-29(24(6)21-27)37-22-28(33)15-17-30(34)36-7;1-7-30(35,8-2)18-17-24-11-12-25(19-22(24)5)31(9-3,10-4)26-13-15-28(23(6)20-26)36-21-27(32)14-16-29(33)34/h12-14,16,18-21,35H,8-11,15,17,22H2,1-7H3;11-13,15,17-20,35H,7-10,14,16,21H2,1-6H3,(H,33,34)/b19-18+;18-17+
InChIKeyNVNMKUPQAPHVDX-JXJMMDRVSA-N
XLogP13.66
TPSA156.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds28
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001003.37
LogP ≤ 513.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoic acid;methyl 5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoate with MolForge

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Related Compounds

5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoic acid
CID 69335317
N-(2-aminoethyl)-2-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]acetamide
CID 11698672
3-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoic acid
CID 57452648
5-[4-[3-[4-[(E)-3-ethyl-3-hydroxyhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid
CID 69334826
4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzaldehyde
CID 143107177
5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-propylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid
CID 69333921
3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-(pyridin-4-ylmethoxy)phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol
CID 69333738
ethane;5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]phenoxy]-4-hydroxypentanoic acid
CID 143107057
methyl 2-[3-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-methylphenyl]pentan-3-yl]phenyl]-4-hydroxy-5-methoxyphenyl]acetate
CID 67065170
methyl 2-[3-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-methylphenyl]pentan-3-yl]phenyl]phenyl]acetate
CID 67065045
(4S)-4-hydroxy-5-[2-methyl-4-[3-[3-methyl-4-[4,4,5,5,5-pentafluoro-3-hydroxy-3-(1,1,2,2,2-pentafluoroethyl)pent-1-enyl]phenyl]pentan-3-yl]phenoxy]pentanoic acid
CID 90807549
(5R)-5-hydroxy-6-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]hexanoic acid
CID 11685739

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoic acid;methyl 5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoate?
The IUPAC name of 5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoic acid;methyl 5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoate (CID 159897508) is 5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoic acid;methyl 5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoate.
What is the SMILES notation for 5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoic acid;methyl 5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoate?
The canonical SMILES for 5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoic acid;methyl 5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoate is CCC(O)(/C=C/c1ccc(C(CC)(CC)c2ccc(OCC(=O)CCC(=O)O)c(C)c2)cc1C)CC.CCC(O)(/C=C/c1ccc(C(CC)(CC)c2ccc(OCC(=O)CCC(=O)OC)c(C)c2)cc1C)CC.
What is the InChIKey of 5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoic acid;methyl 5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoate?
The InChIKey is NVNMKUPQAPHVDX-JXJMMDRVSA-N. The full InChI is InChI=1S/C32H44O5.C31H42O5/c1-8-31(35,9-2)19-18-25-12-13-26(20-23(25)5)32(10-3,11-4)27-14-16-29(24(6)21-27)37-22-28(33)15-17-30(34)36-7;1-7-30(35,8-2)18-17-24-11-12-25(19-22(24)5)31(9-3,10-4)26-13-15-28(23(6)20-26)36-21-27(32)14-16-29(33)34/h12-14,16,18-21,35H,8-11,15,17,22H2,1-7H3;11-13,15,17-20,35H,7-10,14,16,21H2,1-6H3,(H,33,34)/b19-18+;18-17+.
What are the key properties of 5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoic acid;methyl 5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoate?
5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoic acid;methyl 5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoate has a molecular weight of 1003.37 g/mol, XLogP of 13.66, 28 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoic acid;methyl 5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoate is sourced from PubChem (CID 159897508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).