5-[[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-propylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one

C33H46O4 — CID 73044021

IUPAC5-[[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-propylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
SMILESCCCc1cc(C(CC)(CC)c2ccc(OCC3CCC(=O)O3)c(C)c2)ccc1C=CC(O)(CC)CC
InChIInChI=1S/C33H46O4/c1-7-12-26-22-28(14-13-25(26)19-20-32(35,8-2)9-3)33(10-4,11-5)27-15-17-30(24(6)21-27)36-23-29-16-18-31(34)37-29/h13-15,17,19-22,29,35H,7-12,16,18,23H2,1-6H3
InChIKeyPSKQWXIXQSMXRR-UHFFFAOYSA-N
MW506.73 g/mol
LogP7.70
Rot. Bonds13

About 5-[[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-propylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one

5-[[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-propylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one (PubChem CID 73044021) has the molecular formula C33H46O4 and a molecular weight of 506.73 g/mol. Its IUPAC name is 5-[[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-propylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one.

Molecular Properties

Compound Name5-[[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-propylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
PubChem CID73044021
Molecular FormulaC33H46O4
Molecular Weight506.73 g/mol
Exact Mass506.34
IUPAC Name5-[[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-propylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
SMILESCCCc1cc(C(CC)(CC)c2ccc(OCC3CCC(=O)O3)c(C)c2)ccc1C=CC(O)(CC)CC
InChIInChI=1S/C33H46O4/c1-7-12-26-22-28(14-13-25(26)19-20-32(35,8-2)9-3)33(10-4,11-5)27-15-17-30(24(6)21-27)36-23-29-16-18-31(34)37-29/h13-15,17,19-22,29,35H,7-12,16,18,23H2,1-6H3
InChIKeyPSKQWXIXQSMXRR-UHFFFAOYSA-N
XLogP7.70
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.73
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-5-[[4-[3-[4-[(E)-3-hydroxy-3-propylhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
CID 58598493
5-[[4-[3-[4-[(E,3S)-3-ethyl-3-hydroxyhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
CID 11496880
(5R)-5-[[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]methyl]oxolan-2-one
CID 91357114
(5S)-5-[[4-(3-ethylpentan-3-yl)-2-methylphenoxy]methyl]oxolan-2-one
CID 143106894
5-[[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
CID 73029319
3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-[[(2R)-oxolan-2-yl]methoxy]phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol
CID 69334594
4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;(5S)-5-[[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
CID 161364585
5-[[4-[3-[4-(tert-butylsulfinylmethyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
CID 76827195
(5S)-5-[[4-[3-[4-(4-ethyl-4-hydroxyhexan-2-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
CID 58598544
5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-propylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid
CID 69333921
(5R)-5-[[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]methyl]oxolan-2-one;(5R)-5-[[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]methyl]oxolan-2-one
CID 161463209
(5S)-5-[[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]methyl]oxolan-2-one;(5S)-5-[[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]methyl]oxolan-2-one
CID 161463210

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-propylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one?
The IUPAC name of 5-[[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-propylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one (CID 73044021) is 5-[[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-propylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one.
What is the SMILES notation for 5-[[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-propylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one?
The canonical SMILES for 5-[[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-propylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one is CCCc1cc(C(CC)(CC)c2ccc(OCC3CCC(=O)O3)c(C)c2)ccc1C=CC(O)(CC)CC.
What is the InChIKey of 5-[[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-propylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one?
The InChIKey is PSKQWXIXQSMXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46O4/c1-7-12-26-22-28(14-13-25(26)19-20-32(35,8-2)9-3)33(10-4,11-5)27-15-17-30(24(6)21-27)36-23-29-16-18-31(34)37-29/h13-15,17,19-22,29,35H,7-12,16,18,23H2,1-6H3.
What are the key properties of 5-[[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-propylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one?
5-[[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-propylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one has a molecular weight of 506.73 g/mol, XLogP of 7.70, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-propylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one is sourced from PubChem (CID 73044021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).