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

C31H40O4 — CID 73029319

IUPAC5-[[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
SMILESCCC(O)(C#Cc1ccc(C(CC)(CC)c2ccc(OCC3CCC(=O)O3)c(C)c2)cc1C)CC
InChIInChI=1S/C31H40O4/c1-7-30(33,8-2)18-17-24-11-12-25(19-22(24)5)31(9-3,10-4)26-13-15-28(23(6)20-26)34-21-27-14-16-29(32)35-27/h11-13,15,19-20,27,33H,7-10,14,16,21H2,1-6H3
InChIKeyFXELLLYJRGCLSI-UHFFFAOYSA-N
MW476.66 g/mol
LogP6.40
Rot. Bonds9

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

5-[[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one (PubChem CID 73029319) has the molecular formula C31H40O4 and a molecular weight of 476.66 g/mol. Its IUPAC name is 5-[[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one.

Molecular Properties

Compound Name5-[[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
PubChem CID73029319
Molecular FormulaC31H40O4
Molecular Weight476.66 g/mol
Exact Mass476.29
IUPAC Name5-[[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
SMILESCCC(O)(C#Cc1ccc(C(CC)(CC)c2ccc(OCC3CCC(=O)O3)c(C)c2)cc1C)CC
InChIInChI=1S/C31H40O4/c1-7-30(33,8-2)18-17-24-11-12-25(19-22(24)5)31(9-3,10-4)26-13-15-28(23(6)20-26)34-21-27-14-16-29(32)35-27/h11-13,15,19-20,27,33H,7-10,14,16,21H2,1-6H3
InChIKeyFXELLLYJRGCLSI-UHFFFAOYSA-N
XLogP6.40
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.66
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-[[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one with MolForge

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Related Compounds

(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
(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-[[4-(3-ethylpentan-3-yl)-2-methylphenoxy]methyl]oxolan-2-one
CID 143106894
(5S)-5-[[4-[3-[4-(4-ethyl-4-hydroxyhexan-2-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
CID 58598544
(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-[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
5-[[4-[3-[4-(tert-butylsulfinylmethyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
CID 76827195
5-[[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-propylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
CID 73044021
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
(4S)-5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid
CID 57432991
(5R)-5-[[2-methyl-4-[3-[3-methyl-4-[3-(1-trimethylsilyloxypropyl)phenyl]phenyl]pentan-3-yl]phenoxy]methyl]oxolan-2-one
CID 71119793

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one?
The IUPAC name of 5-[[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one (CID 73029319) is 5-[[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one.
What is the SMILES notation for 5-[[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one?
The canonical SMILES for 5-[[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one is CCC(O)(C#Cc1ccc(C(CC)(CC)c2ccc(OCC3CCC(=O)O3)c(C)c2)cc1C)CC.
What is the InChIKey of 5-[[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one?
The InChIKey is FXELLLYJRGCLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O4/c1-7-30(33,8-2)18-17-24-11-12-25(19-22(24)5)31(9-3,10-4)26-13-15-28(23(6)20-26)34-21-27-14-16-29(32)35-27/h11-13,15,19-20,27,33H,7-10,14,16,21H2,1-6H3.
What are the key properties of 5-[[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one?
5-[[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one has a molecular weight of 476.66 g/mol, XLogP of 6.40, 9 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-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one is sourced from PubChem (CID 73029319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).