(5S)-5-(3-hydroxypropyl)-6-methylcyclohex-2-en-1-one

C10H16O2 — CID 57190765

IUPAC(5S)-5-(3-hydroxypropyl)-6-methylcyclohex-2-en-1-one
SMILESCC1C(=O)C=CC[C@@H]1CCCO
InChIInChI=1S/C10H16O2/c1-8-9(5-3-7-11)4-2-6-10(8)12/h2,6,8-9,11H,3-5,7H2,1H3/t8?,9-/m1/s1
InChIKeyBGPAUZKQTYNGAQ-YGPZHTELSA-N
MW168.24 g/mol
LogP1.54
Rot. Bonds3

About (5S)-5-(3-hydroxypropyl)-6-methylcyclohex-2-en-1-one

(5S)-5-(3-hydroxypropyl)-6-methylcyclohex-2-en-1-one (PubChem CID 57190765) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (5S)-5-(3-hydroxypropyl)-6-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S)-5-(3-hydroxypropyl)-6-methylcyclohex-2-en-1-one
PubChem CID57190765
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(5S)-5-(3-hydroxypropyl)-6-methylcyclohex-2-en-1-one
SMILESCC1C(=O)C=CC[C@@H]1CCCO
InChIInChI=1S/C10H16O2/c1-8-9(5-3-7-11)4-2-6-10(8)12/h2,6,8-9,11H,3-5,7H2,1H3/t8?,9-/m1/s1
InChIKeyBGPAUZKQTYNGAQ-YGPZHTELSA-N
XLogP1.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3-hydroxypropyl)-6-methylcyclohex-2-en-1-one?
The IUPAC name of (5S)-5-(3-hydroxypropyl)-6-methylcyclohex-2-en-1-one (CID 57190765) is (5S)-5-(3-hydroxypropyl)-6-methylcyclohex-2-en-1-one.
What is the SMILES notation for (5S)-5-(3-hydroxypropyl)-6-methylcyclohex-2-en-1-one?
The canonical SMILES for (5S)-5-(3-hydroxypropyl)-6-methylcyclohex-2-en-1-one is CC1C(=O)C=CC[C@@H]1CCCO.
What is the InChIKey of (5S)-5-(3-hydroxypropyl)-6-methylcyclohex-2-en-1-one?
The InChIKey is BGPAUZKQTYNGAQ-YGPZHTELSA-N. The full InChI is InChI=1S/C10H16O2/c1-8-9(5-3-7-11)4-2-6-10(8)12/h2,6,8-9,11H,3-5,7H2,1H3/t8?,9-/m1/s1.
What are the key properties of (5S)-5-(3-hydroxypropyl)-6-methylcyclohex-2-en-1-one?
(5S)-5-(3-hydroxypropyl)-6-methylcyclohex-2-en-1-one has a molecular weight of 168.24 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3-hydroxypropyl)-6-methylcyclohex-2-en-1-one is sourced from PubChem (CID 57190765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).