ethyl 7-[(1R,2R)-2-hydroxy-5-(4-methyloctylidene)cyclopentyl]-2-oxoheptanoate

C23H40O4 — CID 54132999

IUPACethyl 7-[(1R,2R)-2-hydroxy-5-(4-methyloctylidene)cyclopentyl]-2-oxoheptanoate
SMILESCCCCC(C)CCC=C1CC[C@@H](O)[C@@H]1CCCCCC(=O)C(=O)OCC
InChIInChI=1S/C23H40O4/c1-4-6-11-18(3)12-10-13-19-16-17-21(24)20(19)14-8-7-9-15-22(25)23(26)27-5-2/h13,18,20-21,24H,4-12,14-17H2,1-3H3/t18?,20-,21-/m1/s1
InChIKeyNVRJCHSVHUVQMA-VTVVEXCCSA-N
MW380.57 g/mol
LogP5.37
Rot. Bonds14

About ethyl 7-[(1R,2R)-2-hydroxy-5-(4-methyloctylidene)cyclopentyl]-2-oxoheptanoate

ethyl 7-[(1R,2R)-2-hydroxy-5-(4-methyloctylidene)cyclopentyl]-2-oxoheptanoate (PubChem CID 54132999) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is ethyl 7-[(1R,2R)-2-hydroxy-5-(4-methyloctylidene)cyclopentyl]-2-oxoheptanoate.

Molecular Properties

Compound Nameethyl 7-[(1R,2R)-2-hydroxy-5-(4-methyloctylidene)cyclopentyl]-2-oxoheptanoate
PubChem CID54132999
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Nameethyl 7-[(1R,2R)-2-hydroxy-5-(4-methyloctylidene)cyclopentyl]-2-oxoheptanoate
SMILESCCCCC(C)CCC=C1CC[C@@H](O)[C@@H]1CCCCCC(=O)C(=O)OCC
InChIInChI=1S/C23H40O4/c1-4-6-11-18(3)12-10-13-19-16-17-21(24)20(19)14-8-7-9-15-22(25)23(26)27-5-2/h13,18,20-21,24H,4-12,14-17H2,1-3H3/t18?,20-,21-/m1/s1
InChIKeyNVRJCHSVHUVQMA-VTVVEXCCSA-N
XLogP5.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(1R,2R)-2-hydroxy-5-(4-methyloctylidene)cyclopentyl]-2-oxoheptanoate?
The IUPAC name of ethyl 7-[(1R,2R)-2-hydroxy-5-(4-methyloctylidene)cyclopentyl]-2-oxoheptanoate (CID 54132999) is ethyl 7-[(1R,2R)-2-hydroxy-5-(4-methyloctylidene)cyclopentyl]-2-oxoheptanoate.
What is the SMILES notation for ethyl 7-[(1R,2R)-2-hydroxy-5-(4-methyloctylidene)cyclopentyl]-2-oxoheptanoate?
The canonical SMILES for ethyl 7-[(1R,2R)-2-hydroxy-5-(4-methyloctylidene)cyclopentyl]-2-oxoheptanoate is CCCCC(C)CCC=C1CC[C@@H](O)[C@@H]1CCCCCC(=O)C(=O)OCC.
What is the InChIKey of ethyl 7-[(1R,2R)-2-hydroxy-5-(4-methyloctylidene)cyclopentyl]-2-oxoheptanoate?
The InChIKey is NVRJCHSVHUVQMA-VTVVEXCCSA-N. The full InChI is InChI=1S/C23H40O4/c1-4-6-11-18(3)12-10-13-19-16-17-21(24)20(19)14-8-7-9-15-22(25)23(26)27-5-2/h13,18,20-21,24H,4-12,14-17H2,1-3H3/t18?,20-,21-/m1/s1.
What are the key properties of ethyl 7-[(1R,2R)-2-hydroxy-5-(4-methyloctylidene)cyclopentyl]-2-oxoheptanoate?
ethyl 7-[(1R,2R)-2-hydroxy-5-(4-methyloctylidene)cyclopentyl]-2-oxoheptanoate has a molecular weight of 380.57 g/mol, XLogP of 5.37, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(1R,2R)-2-hydroxy-5-(4-methyloctylidene)cyclopentyl]-2-oxoheptanoate is sourced from PubChem (CID 54132999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).