(1S,2R,3S)-3-(3-hydroxyhexyl)-2-(6-methylheptyl)cyclopentan-1-ol

C19H38O2 — CID 70513609

IUPAC(1S,2R,3S)-3-(3-hydroxyhexyl)-2-(6-methylheptyl)cyclopentan-1-ol
SMILESCCCC(O)CC[C@H]1CC[C@H](O)[C@@H]1CCCCCC(C)C
InChIInChI=1S/C19H38O2/c1-4-8-17(20)13-11-16-12-14-19(21)18(16)10-7-5-6-9-15(2)3/h15-21H,4-14H2,1-3H3/t16-,17?,18+,19-/m0/s1
InChIKeyLWPXUVJVUIMSHH-GWAVRBHSSA-N
MW298.51 g/mol
LogP4.92
Rot. Bonds11

About (1S,2R,3S)-3-(3-hydroxyhexyl)-2-(6-methylheptyl)cyclopentan-1-ol

(1S,2R,3S)-3-(3-hydroxyhexyl)-2-(6-methylheptyl)cyclopentan-1-ol (PubChem CID 70513609) has the molecular formula C19H38O2 and a molecular weight of 298.51 g/mol. Its IUPAC name is (1S,2R,3S)-3-(3-hydroxyhexyl)-2-(6-methylheptyl)cyclopentan-1-ol.

Molecular Properties

Compound Name(1S,2R,3S)-3-(3-hydroxyhexyl)-2-(6-methylheptyl)cyclopentan-1-ol
PubChem CID70513609
Molecular FormulaC19H38O2
Molecular Weight298.51 g/mol
Exact Mass298.29
IUPAC Name(1S,2R,3S)-3-(3-hydroxyhexyl)-2-(6-methylheptyl)cyclopentan-1-ol
SMILESCCCC(O)CC[C@H]1CC[C@H](O)[C@@H]1CCCCCC(C)C
InChIInChI=1S/C19H38O2/c1-4-8-17(20)13-11-16-12-14-19(21)18(16)10-7-5-6-9-15(2)3/h15-21H,4-14H2,1-3H3/t16-,17?,18+,19-/m0/s1
InChIKeyLWPXUVJVUIMSHH-GWAVRBHSSA-N
XLogP4.92
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.51
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S)-3-(3-hydroxyhexyl)-2-(6-methylheptyl)cyclopentan-1-ol?
The IUPAC name of (1S,2R,3S)-3-(3-hydroxyhexyl)-2-(6-methylheptyl)cyclopentan-1-ol (CID 70513609) is (1S,2R,3S)-3-(3-hydroxyhexyl)-2-(6-methylheptyl)cyclopentan-1-ol.
What is the SMILES notation for (1S,2R,3S)-3-(3-hydroxyhexyl)-2-(6-methylheptyl)cyclopentan-1-ol?
The canonical SMILES for (1S,2R,3S)-3-(3-hydroxyhexyl)-2-(6-methylheptyl)cyclopentan-1-ol is CCCC(O)CC[C@H]1CC[C@H](O)[C@@H]1CCCCCC(C)C.
What is the InChIKey of (1S,2R,3S)-3-(3-hydroxyhexyl)-2-(6-methylheptyl)cyclopentan-1-ol?
The InChIKey is LWPXUVJVUIMSHH-GWAVRBHSSA-N. The full InChI is InChI=1S/C19H38O2/c1-4-8-17(20)13-11-16-12-14-19(21)18(16)10-7-5-6-9-15(2)3/h15-21H,4-14H2,1-3H3/t16-,17?,18+,19-/m0/s1.
What are the key properties of (1S,2R,3S)-3-(3-hydroxyhexyl)-2-(6-methylheptyl)cyclopentan-1-ol?
(1S,2R,3S)-3-(3-hydroxyhexyl)-2-(6-methylheptyl)cyclopentan-1-ol has a molecular weight of 298.51 g/mol, XLogP of 4.92, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S)-3-(3-hydroxyhexyl)-2-(6-methylheptyl)cyclopentan-1-ol is sourced from PubChem (CID 70513609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).