ethane;5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]phenoxy]-4-hydroxypentanoic acid

C32H48O5 — CID 143107057

IUPACethane;5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]phenoxy]-4-hydroxypentanoic acid
SMILESCC.CCC(O)(/C=C/c1ccc(C(CC)(CC)c2ccc(OCC(O)CCC(=O)O)cc2)cc1C)CC
InChIInChI=1S/C30H42O5.C2H6/c1-6-29(34,7-2)19-18-23-10-11-25(20-22(23)5)30(8-3,9-4)24-12-15-27(16-13-24)35-21-26(31)14-17-28(32)33;1-2/h10-13,15-16,18-20,26,31,34H,6-9,14,17,21H2,1-5H3,(H,32,33);1-2H3/b19-18+;
InChIKeyPNVVYNGGIGPOHK-LTRPLHCISA-N
MW512.73 g/mol
LogP7.30
Rot. Bonds14

About ethane;5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]phenoxy]-4-hydroxypentanoic acid

ethane;5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]phenoxy]-4-hydroxypentanoic acid (PubChem CID 143107057) has the molecular formula C32H48O5 and a molecular weight of 512.73 g/mol. Its IUPAC name is ethane;5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]phenoxy]-4-hydroxypentanoic acid.

Molecular Properties

Compound Nameethane;5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]phenoxy]-4-hydroxypentanoic acid
PubChem CID143107057
Molecular FormulaC32H48O5
Molecular Weight512.73 g/mol
Exact Mass512.35
IUPAC Nameethane;5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]phenoxy]-4-hydroxypentanoic acid
SMILESCC.CCC(O)(/C=C/c1ccc(C(CC)(CC)c2ccc(OCC(O)CCC(=O)O)cc2)cc1C)CC
InChIInChI=1S/C30H42O5.C2H6/c1-6-29(34,7-2)19-18-23-10-11-25(20-22(23)5)30(8-3,9-4)24-12-15-27(16-13-24)35-21-26(31)14-17-28(32)33;1-2/h10-13,15-16,18-20,26,31,34H,6-9,14,17,21H2,1-5H3,(H,32,33);1-2H3/b19-18+;
InChIKeyPNVVYNGGIGPOHK-LTRPLHCISA-N
XLogP7.30
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.73
LogP ≤ 57.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-[3-[4-[(E)-3-ethyl-3-hydroxyhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid
CID 69334826
5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-propylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid
CID 69333921
(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
3-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoic acid
CID 57452648
(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
5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoic acid
CID 69335317
(4S)-4-hydroxy-5-[4-[3-[4-[(E)-2-(1-hydroxycyclobutyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid
CID 57462974
(4R)-4-hydroxy-5-[4-[3-[4-[(E)-2-(1-hydroxycyclobutyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid
CID 57462975
4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzaldehyde
CID 143107177
(5S)-5-hydroxy-6-[4-[3-[4-[(E)-3-hydroxy-4,4-dimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid
CID 57483424
(4S)-5-[4-[3-[4-[(E)-4-ethyl-4-hydroxyhex-2-en-2-yl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid
CID 58598451
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

Frequently Asked Questions

What is the IUPAC name of ethane;5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]phenoxy]-4-hydroxypentanoic acid?
The IUPAC name of ethane;5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]phenoxy]-4-hydroxypentanoic acid (CID 143107057) is ethane;5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]phenoxy]-4-hydroxypentanoic acid.
What is the SMILES notation for ethane;5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]phenoxy]-4-hydroxypentanoic acid?
The canonical SMILES for ethane;5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]phenoxy]-4-hydroxypentanoic acid is CC.CCC(O)(/C=C/c1ccc(C(CC)(CC)c2ccc(OCC(O)CCC(=O)O)cc2)cc1C)CC.
What is the InChIKey of ethane;5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]phenoxy]-4-hydroxypentanoic acid?
The InChIKey is PNVVYNGGIGPOHK-LTRPLHCISA-N. The full InChI is InChI=1S/C30H42O5.C2H6/c1-6-29(34,7-2)19-18-23-10-11-25(20-22(23)5)30(8-3,9-4)24-12-15-27(16-13-24)35-21-26(31)14-17-28(32)33;1-2/h10-13,15-16,18-20,26,31,34H,6-9,14,17,21H2,1-5H3,(H,32,33);1-2H3/b19-18+;.
What are the key properties of ethane;5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]phenoxy]-4-hydroxypentanoic acid?
ethane;5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]phenoxy]-4-hydroxypentanoic acid has a molecular weight of 512.73 g/mol, XLogP of 7.30, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]phenoxy]-4-hydroxypentanoic acid is sourced from PubChem (CID 143107057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).