1-(5-chloro-2,2,3-trimethyl-6-methylidenecyclohexyl)-2-methylpentan-3-one

C16H27ClO — CID 20531510

IUPAC1-(5-chloro-2,2,3-trimethyl-6-methylidenecyclohexyl)-2-methylpentan-3-one
SMILESC=C1C(Cl)CC(C)C(C)(C)C1CC(C)C(=O)CC
InChIInChI=1S/C16H27ClO/c1-7-15(18)10(2)8-13-12(4)14(17)9-11(3)16(13,5)6/h10-11,13-14H,4,7-9H2,1-3,5-6H3
InChIKeyKEDKHZNKZFXUCD-UHFFFAOYSA-N
MW270.84 g/mol
LogP4.84
Rot. Bonds4

About 1-(5-chloro-2,2,3-trimethyl-6-methylidenecyclohexyl)-2-methylpentan-3-one

1-(5-chloro-2,2,3-trimethyl-6-methylidenecyclohexyl)-2-methylpentan-3-one (PubChem CID 20531510) has the molecular formula C16H27ClO and a molecular weight of 270.84 g/mol. Its IUPAC name is 1-(5-chloro-2,2,3-trimethyl-6-methylidenecyclohexyl)-2-methylpentan-3-one.

Molecular Properties

Compound Name1-(5-chloro-2,2,3-trimethyl-6-methylidenecyclohexyl)-2-methylpentan-3-one
PubChem CID20531510
Molecular FormulaC16H27ClO
Molecular Weight270.84 g/mol
Exact Mass270.18
IUPAC Name1-(5-chloro-2,2,3-trimethyl-6-methylidenecyclohexyl)-2-methylpentan-3-one
SMILESC=C1C(Cl)CC(C)C(C)(C)C1CC(C)C(=O)CC
InChIInChI=1S/C16H27ClO/c1-7-15(18)10(2)8-13-12(4)14(17)9-11(3)16(13,5)6/h10-11,13-14H,4,7-9H2,1-3,5-6H3
InChIKeyKEDKHZNKZFXUCD-UHFFFAOYSA-N
XLogP4.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.84
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(5-chloro-2,2,3-trimethyl-6-methylidenecyclohexyl)-3-methylbutan-2-one
CID 20531509
4-(5-bromo-2,2,3-trimethyl-6-methylidenecyclohexyl)-3-methylbutan-2-one
CID 20531483
2-methyl-1-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)pentan-3-one
CID 67892439
2-(ethylamino)-1-(3,4,4,5-tetramethylcyclohexyl)pentan-3-one
CID 71154728
4-methyl-6-[(1S)-2,2,3-trimethylcyclopentyl]hexan-3-one
CID 129088404
2-[(1R)-2,2-dimethyl-4-(2-methyl-3-oxopentyl)cyclopent-3-en-1-yl]acetaldehyde
CID 101062111
1-(2,2,3-trimethyl-6-methylidenecyclohexyl)propan-2-one
CID 86124807
(4R)-4-methylheptan-3-one
CID 12696684
1,1,2-trimethyl-4-(2-methylpropyl)cyclobutane
CID 59045615
(4R,6S,8S)-4,6,8-trimethyldec-9-en-3-one
CID 132821545
methoxymethane;3-(2-methyl-3-oxopentyl)pyrrolidin-2-one;molecular hydrogen
CID 162682105
2-(3,3-dimethyl-5-methylidenecyclohexyl)-5-methylheptan-4-one
CID 143883045

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,2,3-trimethyl-6-methylidenecyclohexyl)-2-methylpentan-3-one?
The IUPAC name of 1-(5-chloro-2,2,3-trimethyl-6-methylidenecyclohexyl)-2-methylpentan-3-one (CID 20531510) is 1-(5-chloro-2,2,3-trimethyl-6-methylidenecyclohexyl)-2-methylpentan-3-one.
What is the SMILES notation for 1-(5-chloro-2,2,3-trimethyl-6-methylidenecyclohexyl)-2-methylpentan-3-one?
The canonical SMILES for 1-(5-chloro-2,2,3-trimethyl-6-methylidenecyclohexyl)-2-methylpentan-3-one is C=C1C(Cl)CC(C)C(C)(C)C1CC(C)C(=O)CC.
What is the InChIKey of 1-(5-chloro-2,2,3-trimethyl-6-methylidenecyclohexyl)-2-methylpentan-3-one?
The InChIKey is KEDKHZNKZFXUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClO/c1-7-15(18)10(2)8-13-12(4)14(17)9-11(3)16(13,5)6/h10-11,13-14H,4,7-9H2,1-3,5-6H3.
What are the key properties of 1-(5-chloro-2,2,3-trimethyl-6-methylidenecyclohexyl)-2-methylpentan-3-one?
1-(5-chloro-2,2,3-trimethyl-6-methylidenecyclohexyl)-2-methylpentan-3-one has a molecular weight of 270.84 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2,2,3-trimethyl-6-methylidenecyclohexyl)-2-methylpentan-3-one is sourced from PubChem (CID 20531510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).