(2S)-2-(hydroxymethyl)-2-[(3R)-6-methylhept-1-en-3-yl]cyclohexan-1-one

C15H26O2 — CID 11010027

IUPAC(2S)-2-(hydroxymethyl)-2-[(3R)-6-methylhept-1-en-3-yl]cyclohexan-1-one
SMILESC=C[C@@H](CCC(C)C)[C@]1(CO)CCCCC1=O
InChIInChI=1S/C15H26O2/c1-4-13(9-8-12(2)3)15(11-16)10-6-5-7-14(15)17/h4,12-13,16H,1,5-11H2,2-3H3/t13-,15+/m0/s1
InChIKeyBLQNBWLXEPOAOO-DZGCQCFKSA-N
MW238.37 g/mol
LogP3.35
Rot. Bonds6

About (2S)-2-(hydroxymethyl)-2-[(3R)-6-methylhept-1-en-3-yl]cyclohexan-1-one

(2S)-2-(hydroxymethyl)-2-[(3R)-6-methylhept-1-en-3-yl]cyclohexan-1-one (PubChem CID 11010027) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (2S)-2-(hydroxymethyl)-2-[(3R)-6-methylhept-1-en-3-yl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-(hydroxymethyl)-2-[(3R)-6-methylhept-1-en-3-yl]cyclohexan-1-one
PubChem CID11010027
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(2S)-2-(hydroxymethyl)-2-[(3R)-6-methylhept-1-en-3-yl]cyclohexan-1-one
SMILESC=C[C@@H](CCC(C)C)[C@]1(CO)CCCCC1=O
InChIInChI=1S/C15H26O2/c1-4-13(9-8-12(2)3)15(11-16)10-6-5-7-14(15)17/h4,12-13,16H,1,5-11H2,2-3H3/t13-,15+/m0/s1
InChIKeyBLQNBWLXEPOAOO-DZGCQCFKSA-N
XLogP3.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(hydroxymethyl)-2-[(3R)-6-methylhept-1-en-3-yl]cyclohexan-1-one?
The IUPAC name of (2S)-2-(hydroxymethyl)-2-[(3R)-6-methylhept-1-en-3-yl]cyclohexan-1-one (CID 11010027) is (2S)-2-(hydroxymethyl)-2-[(3R)-6-methylhept-1-en-3-yl]cyclohexan-1-one.
What is the SMILES notation for (2S)-2-(hydroxymethyl)-2-[(3R)-6-methylhept-1-en-3-yl]cyclohexan-1-one?
The canonical SMILES for (2S)-2-(hydroxymethyl)-2-[(3R)-6-methylhept-1-en-3-yl]cyclohexan-1-one is C=C[C@@H](CCC(C)C)[C@]1(CO)CCCCC1=O.
What is the InChIKey of (2S)-2-(hydroxymethyl)-2-[(3R)-6-methylhept-1-en-3-yl]cyclohexan-1-one?
The InChIKey is BLQNBWLXEPOAOO-DZGCQCFKSA-N. The full InChI is InChI=1S/C15H26O2/c1-4-13(9-8-12(2)3)15(11-16)10-6-5-7-14(15)17/h4,12-13,16H,1,5-11H2,2-3H3/t13-,15+/m0/s1.
What are the key properties of (2S)-2-(hydroxymethyl)-2-[(3R)-6-methylhept-1-en-3-yl]cyclohexan-1-one?
(2S)-2-(hydroxymethyl)-2-[(3R)-6-methylhept-1-en-3-yl]cyclohexan-1-one has a molecular weight of 238.37 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(hydroxymethyl)-2-[(3R)-6-methylhept-1-en-3-yl]cyclohexan-1-one is sourced from PubChem (CID 11010027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).