(6S)-6-(2-chloroprop-2-enyl)-5,5-dimethyl-6-(3-methylbut-3-enyl)-3-[(2-methylpropan-2-yl)oxy]cyclohex-2-en-1-one

C20H31ClO2 — CID 135072132

IUPAC(6S)-6-(2-chloroprop-2-enyl)-5,5-dimethyl-6-(3-methylbut-3-enyl)-3-[(2-methylpropan-2-yl)oxy]cyclohex-2-en-1-one
SMILESC=C(C)CC[C@@]1(CC(=C)Cl)C(=O)C=C(OC(C)(C)C)CC1(C)C
InChIInChI=1S/C20H31ClO2/c1-14(2)9-10-20(12-15(3)21)17(22)11-16(13-19(20,7)8)23-18(4,5)6/h11H,1,3,9-10,12-13H2,2,4-8H3/t20-/m1/s1
InChIKeyUPYCMQYDDXYMNR-HXUWFJFHSA-N
MW338.92 g/mol
LogP6.17
Rot. Bonds6

About (6S)-6-(2-chloroprop-2-enyl)-5,5-dimethyl-6-(3-methylbut-3-enyl)-3-[(2-methylpropan-2-yl)oxy]cyclohex-2-en-1-one

(6S)-6-(2-chloroprop-2-enyl)-5,5-dimethyl-6-(3-methylbut-3-enyl)-3-[(2-methylpropan-2-yl)oxy]cyclohex-2-en-1-one (PubChem CID 135072132) has the molecular formula C20H31ClO2 and a molecular weight of 338.92 g/mol. Its IUPAC name is (6S)-6-(2-chloroprop-2-enyl)-5,5-dimethyl-6-(3-methylbut-3-enyl)-3-[(2-methylpropan-2-yl)oxy]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(6S)-6-(2-chloroprop-2-enyl)-5,5-dimethyl-6-(3-methylbut-3-enyl)-3-[(2-methylpropan-2-yl)oxy]cyclohex-2-en-1-one
PubChem CID135072132
Molecular FormulaC20H31ClO2
Molecular Weight338.92 g/mol
Exact Mass338.20
IUPAC Name(6S)-6-(2-chloroprop-2-enyl)-5,5-dimethyl-6-(3-methylbut-3-enyl)-3-[(2-methylpropan-2-yl)oxy]cyclohex-2-en-1-one
SMILESC=C(C)CC[C@@]1(CC(=C)Cl)C(=O)C=C(OC(C)(C)C)CC1(C)C
InChIInChI=1S/C20H31ClO2/c1-14(2)9-10-20(12-15(3)21)17(22)11-16(13-19(20,7)8)23-18(4,5)6/h11H,1,3,9-10,12-13H2,2,4-8H3/t20-/m1/s1
InChIKeyUPYCMQYDDXYMNR-HXUWFJFHSA-N
XLogP6.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.92
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (6S)-6-(2-chloroprop-2-enyl)-5,5-dimethyl-6-(3-methylbut-3-enyl)-3-[(2-methylpropan-2-yl)oxy]cyclohex-2-en-1-one with MolForge

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Related Compounds

(6S)-6-(2-chloroprop-2-enyl)-5,5-dimethyl-6-(3-methylbut-3-enyl)-3-(2-methylpropoxy)cyclohex-2-en-1-one
CID 24776851
(6S)-10-chloro-5,5,9-trimethyl-3-(2-methylpropoxy)spiro[5.5]undeca-2,9-dien-1-one
CID 24776852
6-[2-(2-Chloroethyl)-3-methylbut-2-enyl]-3-ethoxy-5-methylcyclohex-2-en-1-one
CID 135050128
(6S)-10-chloro-5,5,9-trimethyl-3-[(2-methylpropan-2-yl)oxy]spiro[5.5]undeca-2,9-dien-1-one
CID 135068733
5,5-Dimethyl-6-(3-methylbut-3-enyl)-3-(2-methylpropoxy)cyclohex-2-en-1-one
CID 24776848
(6R)-5,5,9-trimethyl-3-(2-methylpropoxy)spiro[5.5]undeca-2,9-dien-1-one
CID 46854824
3-Ethoxy-5,5-dimethyl-6-(5-methylhex-4-enyl)-cyclohex-2enone
CID 85996140
(6R)-6-(2-chloroprop-2-enyl)-5,5-dimethyl-6-(3-methylbut-3-enyl)-3-(2-methylpropoxy)cyclohex-2-en-1-one
CID 101514838
(6R)-5,5-dimethyl-6-(3-methylbut-3-enyl)-3-(2-methylpropoxy)cyclohex-2-en-1-one
CID 101514840
(6S)-5,5-dimethyl-6-(3-methylbut-3-enyl)-3-(2-methylpropoxy)cyclohex-2-en-1-one
CID 101514841

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(2-chloroprop-2-enyl)-5,5-dimethyl-6-(3-methylbut-3-enyl)-3-[(2-methylpropan-2-yl)oxy]cyclohex-2-en-1-one?
The IUPAC name of (6S)-6-(2-chloroprop-2-enyl)-5,5-dimethyl-6-(3-methylbut-3-enyl)-3-[(2-methylpropan-2-yl)oxy]cyclohex-2-en-1-one (CID 135072132) is (6S)-6-(2-chloroprop-2-enyl)-5,5-dimethyl-6-(3-methylbut-3-enyl)-3-[(2-methylpropan-2-yl)oxy]cyclohex-2-en-1-one.
What is the SMILES notation for (6S)-6-(2-chloroprop-2-enyl)-5,5-dimethyl-6-(3-methylbut-3-enyl)-3-[(2-methylpropan-2-yl)oxy]cyclohex-2-en-1-one?
The canonical SMILES for (6S)-6-(2-chloroprop-2-enyl)-5,5-dimethyl-6-(3-methylbut-3-enyl)-3-[(2-methylpropan-2-yl)oxy]cyclohex-2-en-1-one is C=C(C)CC[C@@]1(CC(=C)Cl)C(=O)C=C(OC(C)(C)C)CC1(C)C.
What is the InChIKey of (6S)-6-(2-chloroprop-2-enyl)-5,5-dimethyl-6-(3-methylbut-3-enyl)-3-[(2-methylpropan-2-yl)oxy]cyclohex-2-en-1-one?
The InChIKey is UPYCMQYDDXYMNR-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H31ClO2/c1-14(2)9-10-20(12-15(3)21)17(22)11-16(13-19(20,7)8)23-18(4,5)6/h11H,1,3,9-10,12-13H2,2,4-8H3/t20-/m1/s1.
What are the key properties of (6S)-6-(2-chloroprop-2-enyl)-5,5-dimethyl-6-(3-methylbut-3-enyl)-3-[(2-methylpropan-2-yl)oxy]cyclohex-2-en-1-one?
(6S)-6-(2-chloroprop-2-enyl)-5,5-dimethyl-6-(3-methylbut-3-enyl)-3-[(2-methylpropan-2-yl)oxy]cyclohex-2-en-1-one has a molecular weight of 338.92 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(2-chloroprop-2-enyl)-5,5-dimethyl-6-(3-methylbut-3-enyl)-3-[(2-methylpropan-2-yl)oxy]cyclohex-2-en-1-one is sourced from PubChem (CID 135072132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).