(2R,3S,6S)-3-ethenyl-6-propan-2-yl-2-prop-1-en-2-ylcyclohexan-1-one

C14H22O — CID 163067097

IUPAC(2R,3S,6S)-3-ethenyl-6-propan-2-yl-2-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C[C@@H]1CC[C@@H](C(C)C)C(=O)[C@H]1C(=C)C
InChIInChI=1S/C14H22O/c1-6-11-7-8-12(9(2)3)14(15)13(11)10(4)5/h6,9,11-13H,1,4,7-8H2,2-3,5H3/t11-,12+,13+/m1/s1
InChIKeyQGRQKLHZONWMTM-AGIUHOORSA-N
MW206.33 g/mol
LogP3.62
Rot. Bonds3

About (2R,3S,6S)-3-ethenyl-6-propan-2-yl-2-prop-1-en-2-ylcyclohexan-1-one

(2R,3S,6S)-3-ethenyl-6-propan-2-yl-2-prop-1-en-2-ylcyclohexan-1-one (PubChem CID 163067097) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is (2R,3S,6S)-3-ethenyl-6-propan-2-yl-2-prop-1-en-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name(2R,3S,6S)-3-ethenyl-6-propan-2-yl-2-prop-1-en-2-ylcyclohexan-1-one
PubChem CID163067097
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name(2R,3S,6S)-3-ethenyl-6-propan-2-yl-2-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C[C@@H]1CC[C@@H](C(C)C)C(=O)[C@H]1C(=C)C
InChIInChI=1S/C14H22O/c1-6-11-7-8-12(9(2)3)14(15)13(11)10(4)5/h6,9,11-13H,1,4,7-8H2,2-3,5H3/t11-,12+,13+/m1/s1
InChIKeyQGRQKLHZONWMTM-AGIUHOORSA-N
XLogP3.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(+)-Dihydrocarvone
CID 22227
1,6-Dihydrocarvone
CID 24473
Isopulegone
CID 10534862
cis-Dihydrocarvone
CID 443181
(1S,4S)-Dihydrocarvone
CID 443183
1,10-Dihydronootkatone
CID 11572085
(2R,5S)-5-Methyl-2-(1-methylethenyl)cyclohexanone
CID 6432305
(+)-cis-Isopulegone
CID 443529
Cyclohexanone, 5-methyl-2-(1-methylethenyl)-
CID 34645
(+)-Isodihydrocarvone
CID 443167
4-(2,2-Dimethyl-6-Methylenecyclohexyl)Butan-2-One
CID 114558
1-(3,3-Dimethylcyclohexyl)-pent-4-en-1-one
CID 6453423

Frequently Asked Questions

What is the IUPAC name of (2R,3S,6S)-3-ethenyl-6-propan-2-yl-2-prop-1-en-2-ylcyclohexan-1-one?
The IUPAC name of (2R,3S,6S)-3-ethenyl-6-propan-2-yl-2-prop-1-en-2-ylcyclohexan-1-one (CID 163067097) is (2R,3S,6S)-3-ethenyl-6-propan-2-yl-2-prop-1-en-2-ylcyclohexan-1-one.
What is the SMILES notation for (2R,3S,6S)-3-ethenyl-6-propan-2-yl-2-prop-1-en-2-ylcyclohexan-1-one?
The canonical SMILES for (2R,3S,6S)-3-ethenyl-6-propan-2-yl-2-prop-1-en-2-ylcyclohexan-1-one is C=C[C@@H]1CC[C@@H](C(C)C)C(=O)[C@H]1C(=C)C.
What is the InChIKey of (2R,3S,6S)-3-ethenyl-6-propan-2-yl-2-prop-1-en-2-ylcyclohexan-1-one?
The InChIKey is QGRQKLHZONWMTM-AGIUHOORSA-N. The full InChI is InChI=1S/C14H22O/c1-6-11-7-8-12(9(2)3)14(15)13(11)10(4)5/h6,9,11-13H,1,4,7-8H2,2-3,5H3/t11-,12+,13+/m1/s1.
What are the key properties of (2R,3S,6S)-3-ethenyl-6-propan-2-yl-2-prop-1-en-2-ylcyclohexan-1-one?
(2R,3S,6S)-3-ethenyl-6-propan-2-yl-2-prop-1-en-2-ylcyclohexan-1-one has a molecular weight of 206.33 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6S)-3-ethenyl-6-propan-2-yl-2-prop-1-en-2-ylcyclohexan-1-one is sourced from PubChem (CID 163067097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).