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

C23H42O4 — CID 54152139

IUPACmethyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxy-4,4-dimethyloctylidene)cyclopentyl]heptanoate
SMILESCCCCC(C)(C)C(O)CC=C1CC[C@@H](O)[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C23H42O4/c1-5-6-17-23(2,3)21(25)16-14-18-13-15-20(24)19(18)11-9-7-8-10-12-22(26)27-4/h14,19-21,24-25H,5-13,15-17H2,1-4H3/t19-,20-,21?/m1/s1
InChIKeyOIMDMSFUHJROLE-OSBQEZSISA-N
MW382.59 g/mol
LogP5.16
Rot. Bonds13

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

methyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxy-4,4-dimethyloctylidene)cyclopentyl]heptanoate (PubChem CID 54152139) has the molecular formula C23H42O4 and a molecular weight of 382.59 g/mol. Its IUPAC name is methyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxy-4,4-dimethyloctylidene)cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxy-4,4-dimethyloctylidene)cyclopentyl]heptanoate
PubChem CID54152139
Molecular FormulaC23H42O4
Molecular Weight382.59 g/mol
Exact Mass382.31
IUPAC Namemethyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxy-4,4-dimethyloctylidene)cyclopentyl]heptanoate
SMILESCCCCC(C)(C)C(O)CC=C1CC[C@@H](O)[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C23H42O4/c1-5-6-17-23(2,3)21(25)16-14-18-13-15-20(24)19(18)11-9-7-8-10-12-22(26)27-4/h14,19-21,24-25H,5-13,15-17H2,1-4H3/t19-,20-,21?/m1/s1
InChIKeyOIMDMSFUHJROLE-OSBQEZSISA-N
XLogP5.16
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 55.16
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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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxy-4,4-dimethyloctylidene)cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxy-4,4-dimethyloctylidene)cyclopentyl]heptanoate (CID 54152139) is methyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxy-4,4-dimethyloctylidene)cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxy-4,4-dimethyloctylidene)cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxy-4,4-dimethyloctylidene)cyclopentyl]heptanoate is CCCCC(C)(C)C(O)CC=C1CC[C@@H](O)[C@@H]1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxy-4,4-dimethyloctylidene)cyclopentyl]heptanoate?
The InChIKey is OIMDMSFUHJROLE-OSBQEZSISA-N. The full InChI is InChI=1S/C23H42O4/c1-5-6-17-23(2,3)21(25)16-14-18-13-15-20(24)19(18)11-9-7-8-10-12-22(26)27-4/h14,19-21,24-25H,5-13,15-17H2,1-4H3/t19-,20-,21?/m1/s1.
What are the key properties of methyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxy-4,4-dimethyloctylidene)cyclopentyl]heptanoate?
methyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxy-4,4-dimethyloctylidene)cyclopentyl]heptanoate has a molecular weight of 382.59 g/mol, XLogP of 5.16, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxy-4,4-dimethyloctylidene)cyclopentyl]heptanoate is sourced from PubChem (CID 54152139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).