cis-(3S,5S)-3-(3-hydroxypropyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one

C13H22O2 — CID 57031241

IUPACcis-(3S,5S)-3-(3-hydroxypropyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C(C)[C@@H]1CC(=O)C(C)[C@@H](CCCO)C1
InChIInChI=1S/C13H22O2/c1-9(2)12-7-11(5-4-6-14)10(3)13(15)8-12/h10-12,14H,1,4-8H2,2-3H3/t10?,11-,12-/m0/s1
InChIKeyBCXIDHYQEFMROM-RAMGSTBQSA-N
MW210.32 g/mol
LogP2.57
Rot. Bonds4

About cis-(3S,5S)-3-(3-hydroxypropyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one

cis-(3S,5S)-3-(3-hydroxypropyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one (PubChem CID 57031241) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is cis-(3S,5S)-3-(3-hydroxypropyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one.

Molecular Properties

Compound Namecis-(3S,5S)-3-(3-hydroxypropyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
PubChem CID57031241
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Namecis-(3S,5S)-3-(3-hydroxypropyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C(C)[C@@H]1CC(=O)C(C)[C@@H](CCCO)C1
InChIInChI=1S/C13H22O2/c1-9(2)12-7-11(5-4-6-14)10(3)13(15)8-12/h10-12,14H,1,4-8H2,2-3H3/t10?,11-,12-/m0/s1
InChIKeyBCXIDHYQEFMROM-RAMGSTBQSA-N
XLogP2.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.57
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 cis-(3S,5S)-3-(3-hydroxypropyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one?
The IUPAC name of cis-(3S,5S)-3-(3-hydroxypropyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one (CID 57031241) is cis-(3S,5S)-3-(3-hydroxypropyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one.
What is the SMILES notation for cis-(3S,5S)-3-(3-hydroxypropyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one?
The canonical SMILES for cis-(3S,5S)-3-(3-hydroxypropyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one is C=C(C)[C@@H]1CC(=O)C(C)[C@@H](CCCO)C1.
What is the InChIKey of cis-(3S,5S)-3-(3-hydroxypropyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one?
The InChIKey is BCXIDHYQEFMROM-RAMGSTBQSA-N. The full InChI is InChI=1S/C13H22O2/c1-9(2)12-7-11(5-4-6-14)10(3)13(15)8-12/h10-12,14H,1,4-8H2,2-3H3/t10?,11-,12-/m0/s1.
What are the key properties of cis-(3S,5S)-3-(3-hydroxypropyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one?
cis-(3S,5S)-3-(3-hydroxypropyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one has a molecular weight of 210.32 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3S,5S)-3-(3-hydroxypropyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one is sourced from PubChem (CID 57031241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).