ethyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-pentan-3-ylheptanoate

C27H50O4 — CID 54307574

IUPACethyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-pentan-3-ylheptanoate
SMILESCCCCCC(O)CC=C1CC[C@H](O)[C@@H]1CCCCCC(C(=O)OCC)C(CC)CC
InChIInChI=1S/C27H50O4/c1-5-9-11-14-23(28)19-17-22-18-20-26(29)24(22)15-12-10-13-16-25(21(6-2)7-3)27(30)31-8-4/h17,21,23-26,28-29H,5-16,18-20H2,1-4H3/t23?,24-,25?,26+/m1/s1
InChIKeySIPLUFDNEWGOAS-WRGVWOLQSA-N
MW438.69 g/mol
LogP6.58
Rot. Bonds17

About ethyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-pentan-3-ylheptanoate

ethyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-pentan-3-ylheptanoate (PubChem CID 54307574) has the molecular formula C27H50O4 and a molecular weight of 438.69 g/mol. Its IUPAC name is ethyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-pentan-3-ylheptanoate.

Molecular Properties

Compound Nameethyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-pentan-3-ylheptanoate
PubChem CID54307574
Molecular FormulaC27H50O4
Molecular Weight438.69 g/mol
Exact Mass438.37
IUPAC Nameethyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-pentan-3-ylheptanoate
SMILESCCCCCC(O)CC=C1CC[C@H](O)[C@@H]1CCCCCC(C(=O)OCC)C(CC)CC
InChIInChI=1S/C27H50O4/c1-5-9-11-14-23(28)19-17-22-18-20-26(29)24(22)15-12-10-13-16-25(21(6-2)7-3)27(30)31-8-4/h17,21,23-26,28-29H,5-16,18-20H2,1-4H3/t23?,24-,25?,26+/m1/s1
InChIKeySIPLUFDNEWGOAS-WRGVWOLQSA-N
XLogP6.58
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.69
LogP ≤ 56.58
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

ethyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-(2-methylpropyl)heptanoate
CID 54393693
2-butyl-7-[(1R,2R)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]heptanoic acid
CID 54166411
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-octylidenecyclopentyl]-2-oxoheptanoate
CID 54357431
ethyl 7-[(1R,2S)-2-hydroxy-5-(4-methyl-3-oxooctylidene)cyclopentyl]heptanoate
CID 70615658
ethyl 7-[(1R,2R)-2-hydroxy-5-(4-methyloctylidene)cyclopentyl]-2-oxoheptanoate
CID 54132999
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,2S)-2-hydroxy-5-(3-hydroxy-3-methyloctylidene)cyclopentyl]heptanoate
CID 70615508
methyl 7-[(1R,5R)-2-(4,4-dimethyl-3-oxooctylidene)-5-hydroxycyclopentyl]heptanoate
CID 70616056

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-pentan-3-ylheptanoate?
The IUPAC name of ethyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-pentan-3-ylheptanoate (CID 54307574) is ethyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-pentan-3-ylheptanoate.
What is the SMILES notation for ethyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-pentan-3-ylheptanoate?
The canonical SMILES for ethyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-pentan-3-ylheptanoate is CCCCCC(O)CC=C1CC[C@H](O)[C@@H]1CCCCCC(C(=O)OCC)C(CC)CC.
What is the InChIKey of ethyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-pentan-3-ylheptanoate?
The InChIKey is SIPLUFDNEWGOAS-WRGVWOLQSA-N. The full InChI is InChI=1S/C27H50O4/c1-5-9-11-14-23(28)19-17-22-18-20-26(29)24(22)15-12-10-13-16-25(21(6-2)7-3)27(30)31-8-4/h17,21,23-26,28-29H,5-16,18-20H2,1-4H3/t23?,24-,25?,26+/m1/s1.
What are the key properties of ethyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-pentan-3-ylheptanoate?
ethyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-pentan-3-ylheptanoate has a molecular weight of 438.69 g/mol, XLogP of 6.58, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-pentan-3-ylheptanoate is sourced from PubChem (CID 54307574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).