ethyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-(2-methylpropyl)heptanoate

C26H48O4 — CID 54393693

IUPACethyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-(2-methylpropyl)heptanoate
SMILESCCCCCC(O)CC=C1CC[C@@H](O)[C@@H]1CCCCCC(CC(C)C)C(=O)OCC
InChIInChI=1S/C26H48O4/c1-5-7-9-13-23(27)17-15-21-16-18-25(28)24(21)14-11-8-10-12-22(19-20(3)4)26(29)30-6-2/h15,20,22-25,27-28H,5-14,16-19H2,1-4H3/t22?,23?,24-,25-/m1/s1
InChIKeyVIKYTOBKGCTCLU-MQSUGXTHSA-N
MW424.67 g/mol
LogP6.19
Rot. Bonds16

About ethyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-(2-methylpropyl)heptanoate

ethyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-(2-methylpropyl)heptanoate (PubChem CID 54393693) has the molecular formula C26H48O4 and a molecular weight of 424.67 g/mol. Its IUPAC name is ethyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-(2-methylpropyl)heptanoate.

Molecular Properties

Compound Nameethyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-(2-methylpropyl)heptanoate
PubChem CID54393693
Molecular FormulaC26H48O4
Molecular Weight424.67 g/mol
Exact Mass424.36
IUPAC Nameethyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-(2-methylpropyl)heptanoate
SMILESCCCCCC(O)CC=C1CC[C@@H](O)[C@@H]1CCCCCC(CC(C)C)C(=O)OCC
InChIInChI=1S/C26H48O4/c1-5-7-9-13-23(27)17-15-21-16-18-25(28)24(21)14-11-8-10-12-22(19-20(3)4)26(29)30-6-2/h15,20,22-25,27-28H,5-14,16-19H2,1-4H3/t22?,23?,24-,25-/m1/s1
InChIKeyVIKYTOBKGCTCLU-MQSUGXTHSA-N
XLogP6.19
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-7-[(1R,2R)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]heptanoic acid
CID 54166411
ethyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-pentan-3-ylheptanoate
CID 54307574
methyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-methylheptanoate
CID 54350398
7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-propylheptanoic acid
CID 54123585
ethyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxy-4,4-dimethyloctylidene)cyclopentyl]heptanoate
CID 54298810
ethyl 7-[(1R,2R)-2-hydroxy-5-(4-methyloctylidene)cyclopentyl]-2-oxoheptanoate
CID 54132999
ethyl 7-[(1R,2S)-2-hydroxy-5-(4-methyl-3-oxooctylidene)cyclopentyl]heptanoate
CID 70615658
ethyl 7-[(1R,2R)-2-hydroxy-5-octylidenecyclopentyl]-2-oxoheptanoate
CID 54357431
ethyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxy-3-pentan-3-yloctylidene)cyclopentyl]heptanoate
CID 70615909
propyl 7-[(1R,2S)-2-hydroxy-5-(4-methyl-3-oxooctylidene)cyclopentyl]heptanoate
CID 70616282
methyl 7-[(1R,5R)-2-(4,4-dimethyl-3-oxooctylidene)-5-hydroxycyclopentyl]heptanoate
CID 70616056
ethyl 2-hexyloctanoate
CID 18373010

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-(2-methylpropyl)heptanoate?
The IUPAC name of ethyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-(2-methylpropyl)heptanoate (CID 54393693) is ethyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-(2-methylpropyl)heptanoate.
What is the SMILES notation for ethyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-(2-methylpropyl)heptanoate?
The canonical SMILES for ethyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-(2-methylpropyl)heptanoate is CCCCCC(O)CC=C1CC[C@@H](O)[C@@H]1CCCCCC(CC(C)C)C(=O)OCC.
What is the InChIKey of ethyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-(2-methylpropyl)heptanoate?
The InChIKey is VIKYTOBKGCTCLU-MQSUGXTHSA-N. The full InChI is InChI=1S/C26H48O4/c1-5-7-9-13-23(27)17-15-21-16-18-25(28)24(21)14-11-8-10-12-22(19-20(3)4)26(29)30-6-2/h15,20,22-25,27-28H,5-14,16-19H2,1-4H3/t22?,23?,24-,25-/m1/s1.
What are the key properties of ethyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-(2-methylpropyl)heptanoate?
ethyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-(2-methylpropyl)heptanoate has a molecular weight of 424.67 g/mol, XLogP of 6.19, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-(2-methylpropyl)heptanoate is sourced from PubChem (CID 54393693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).