propyl 7-[(1R,2S)-2-hydroxy-5-(4-methyl-3-oxooctylidene)cyclopentyl]heptanoate

C24H42O4 — CID 70616282

IUPACpropyl 7-[(1R,2S)-2-hydroxy-5-(4-methyl-3-oxooctylidene)cyclopentyl]heptanoate
SMILESCCCCC(C)C(=O)CC=C1CC[C@H](O)[C@@H]1CCCCCCC(=O)OCCC
InChIInChI=1S/C24H42O4/c1-4-6-11-19(3)22(25)16-14-20-15-17-23(26)21(20)12-9-7-8-10-13-24(27)28-18-5-2/h14,19,21,23,26H,4-13,15-18H2,1-3H3/t19?,21-,23+/m1/s1
InChIKeyQWIDEISHAFKKHX-LVPCDLKWSA-N
MW394.60 g/mol
LogP5.76
Rot. Bonds15

About propyl 7-[(1R,2S)-2-hydroxy-5-(4-methyl-3-oxooctylidene)cyclopentyl]heptanoate

propyl 7-[(1R,2S)-2-hydroxy-5-(4-methyl-3-oxooctylidene)cyclopentyl]heptanoate (PubChem CID 70616282) has the molecular formula C24H42O4 and a molecular weight of 394.60 g/mol. Its IUPAC name is propyl 7-[(1R,2S)-2-hydroxy-5-(4-methyl-3-oxooctylidene)cyclopentyl]heptanoate.

Molecular Properties

Compound Namepropyl 7-[(1R,2S)-2-hydroxy-5-(4-methyl-3-oxooctylidene)cyclopentyl]heptanoate
PubChem CID70616282
Molecular FormulaC24H42O4
Molecular Weight394.60 g/mol
Exact Mass394.31
IUPAC Namepropyl 7-[(1R,2S)-2-hydroxy-5-(4-methyl-3-oxooctylidene)cyclopentyl]heptanoate
SMILESCCCCC(C)C(=O)CC=C1CC[C@H](O)[C@@H]1CCCCCCC(=O)OCCC
InChIInChI=1S/C24H42O4/c1-4-6-11-19(3)22(25)16-14-20-15-17-23(26)21(20)12-9-7-8-10-13-24(27)28-18-5-2/h14,19,21,23,26H,4-13,15-18H2,1-3H3/t19?,21-,23+/m1/s1
InChIKeyQWIDEISHAFKKHX-LVPCDLKWSA-N
XLogP5.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze propyl 7-[(1R,2S)-2-hydroxy-5-(4-methyl-3-oxooctylidene)cyclopentyl]heptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 7-[(1R,2S)-2-hydroxy-5-(4-methyl-3-oxooctylidene)cyclopentyl]heptanoate
CID 70615658
methyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-methylheptanoate
CID 54350398
ethyl 7-[(1R,2R)-2-hydroxy-5-(4-methyloctylidene)cyclopentyl]-2-oxoheptanoate
CID 54132999
methyl 7-[(1R,5R)-2-(4,4-dimethyl-3-oxooctylidene)-5-hydroxycyclopentyl]heptanoate
CID 70616056
ethyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxy-4,4-dimethyloctylidene)cyclopentyl]heptanoate
CID 54298810
ethyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxy-3-pentan-3-yloctylidene)cyclopentyl]heptanoate
CID 70615909
methyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxy-3-methyloctylidene)cyclopentyl]heptanoate
CID 70615508
ethyl 7-[(1R,2R)-2-hydroxy-5-octylidenecyclopentyl]-2-oxoheptanoate
CID 54357431
2-butyl-7-[(1R,2R)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]heptanoic acid
CID 54166411
ethyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-(2-methylpropyl)heptanoate
CID 54393693
dipropyl 2-methylnonadecanedioate
CID 87117372
dipropyl 2-methylpentadecanedioate
CID 87116144

Frequently Asked Questions

What is the IUPAC name of propyl 7-[(1R,2S)-2-hydroxy-5-(4-methyl-3-oxooctylidene)cyclopentyl]heptanoate?
The IUPAC name of propyl 7-[(1R,2S)-2-hydroxy-5-(4-methyl-3-oxooctylidene)cyclopentyl]heptanoate (CID 70616282) is propyl 7-[(1R,2S)-2-hydroxy-5-(4-methyl-3-oxooctylidene)cyclopentyl]heptanoate.
What is the SMILES notation for propyl 7-[(1R,2S)-2-hydroxy-5-(4-methyl-3-oxooctylidene)cyclopentyl]heptanoate?
The canonical SMILES for propyl 7-[(1R,2S)-2-hydroxy-5-(4-methyl-3-oxooctylidene)cyclopentyl]heptanoate is CCCCC(C)C(=O)CC=C1CC[C@H](O)[C@@H]1CCCCCCC(=O)OCCC.
What is the InChIKey of propyl 7-[(1R,2S)-2-hydroxy-5-(4-methyl-3-oxooctylidene)cyclopentyl]heptanoate?
The InChIKey is QWIDEISHAFKKHX-LVPCDLKWSA-N. The full InChI is InChI=1S/C24H42O4/c1-4-6-11-19(3)22(25)16-14-20-15-17-23(26)21(20)12-9-7-8-10-13-24(27)28-18-5-2/h14,19,21,23,26H,4-13,15-18H2,1-3H3/t19?,21-,23+/m1/s1.
What are the key properties of propyl 7-[(1R,2S)-2-hydroxy-5-(4-methyl-3-oxooctylidene)cyclopentyl]heptanoate?
propyl 7-[(1R,2S)-2-hydroxy-5-(4-methyl-3-oxooctylidene)cyclopentyl]heptanoate has a molecular weight of 394.60 g/mol, XLogP of 5.76, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 7-[(1R,2S)-2-hydroxy-5-(4-methyl-3-oxooctylidene)cyclopentyl]heptanoate is sourced from PubChem (CID 70616282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).