(3S)-3-prop-1-en-2-ylcyclohexan-1-one

C9H14O — CID 93341791

IUPAC(3S)-3-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C(C)[C@H]1CCCC(=O)C1
InChIInChI=1S/C9H14O/c1-7(2)8-4-3-5-9(10)6-8/h8H,1,3-6H2,2H3/t8-/m0/s1
InChIKeyTYQGXKQUZWWNDA-QMMMGPOBSA-N
MW138.21 g/mol
LogP2.32
Rot. Bonds1

About (3S)-3-prop-1-en-2-ylcyclohexan-1-one

(3S)-3-prop-1-en-2-ylcyclohexan-1-one (PubChem CID 93341791) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is (3S)-3-prop-1-en-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name(3S)-3-prop-1-en-2-ylcyclohexan-1-one
PubChem CID93341791
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name(3S)-3-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C(C)[C@H]1CCCC(=O)C1
InChIInChI=1S/C9H14O/c1-7(2)8-4-3-5-9(10)6-8/h8H,1,3-6H2,2H3/t8-/m0/s1
InChIKeyTYQGXKQUZWWNDA-QMMMGPOBSA-N
XLogP2.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (3S)-3-prop-1-en-2-ylcyclohexan-1-one?
The IUPAC name of (3S)-3-prop-1-en-2-ylcyclohexan-1-one (CID 93341791) is (3S)-3-prop-1-en-2-ylcyclohexan-1-one.
What is the SMILES notation for (3S)-3-prop-1-en-2-ylcyclohexan-1-one?
The canonical SMILES for (3S)-3-prop-1-en-2-ylcyclohexan-1-one is C=C(C)[C@H]1CCCC(=O)C1.
What is the InChIKey of (3S)-3-prop-1-en-2-ylcyclohexan-1-one?
The InChIKey is TYQGXKQUZWWNDA-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H14O/c1-7(2)8-4-3-5-9(10)6-8/h8H,1,3-6H2,2H3/t8-/m0/s1.
What are the key properties of (3S)-3-prop-1-en-2-ylcyclohexan-1-one?
(3S)-3-prop-1-en-2-ylcyclohexan-1-one has a molecular weight of 138.21 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-prop-1-en-2-ylcyclohexan-1-one is sourced from PubChem (CID 93341791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).