2,2-dichloro-3-hex-1-ynyl-3-methylcyclohexan-1-one

C13H18Cl2O — CID 12023286

IUPAC2,2-dichloro-3-hex-1-ynyl-3-methylcyclohexan-1-one
SMILESCCCCC#CC1(C)CCCC(=O)C1(Cl)Cl
InChIInChI=1S/C13H18Cl2O/c1-3-4-5-6-9-12(2)10-7-8-11(16)13(12,14)15/h3-5,7-8,10H2,1-2H3
InChIKeyZRDUZMKSHTZJEV-UHFFFAOYSA-N
MW261.19 g/mol
LogP4.11
Rot. Bonds2

About 2,2-dichloro-3-hex-1-ynyl-3-methylcyclohexan-1-one

2,2-dichloro-3-hex-1-ynyl-3-methylcyclohexan-1-one (PubChem CID 12023286) has the molecular formula C13H18Cl2O and a molecular weight of 261.19 g/mol. Its IUPAC name is 2,2-dichloro-3-hex-1-ynyl-3-methylcyclohexan-1-one.

Molecular Properties

Compound Name2,2-dichloro-3-hex-1-ynyl-3-methylcyclohexan-1-one
PubChem CID12023286
Molecular FormulaC13H18Cl2O
Molecular Weight261.19 g/mol
Exact Mass260.07
IUPAC Name2,2-dichloro-3-hex-1-ynyl-3-methylcyclohexan-1-one
SMILESCCCCC#CC1(C)CCCC(=O)C1(Cl)Cl
InChIInChI=1S/C13H18Cl2O/c1-3-4-5-6-9-12(2)10-7-8-11(16)13(12,14)15/h3-5,7-8,10H2,1-2H3
InChIKeyZRDUZMKSHTZJEV-UHFFFAOYSA-N
XLogP4.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.19
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-but-3-enyl-3-hex-1-ynylcyclohexan-1-one
CID 134944405
2,2,3,3-tetrachlorocyclohexan-1-one
CID 54555394
(2S)-2-butyl-2-methylcyclohexan-1-one
CID 10080777
(1S)-1-hex-1-ynyl-3,4-dihydro-2H-naphthalen-1-ol
CID 164700841
1-hex-1-ynyl-3,4-dihydro-2H-naphthalen-1-ol
CID 164700844
1-hex-1-ynyl-1-methoxycyclohexane
CID 10352756
1-nonyl-2-oxocyclopentane-1-carbonitrile
CID 65392753
(2S)-2-decyl-2-methylcyclohexan-1-one
CID 102124069
cis-(1S,2S)-2-chloro-1-hex-1-ynylcyclohexan-1-ol
CID 134889581
(5R)-3-butyl-3-methyl-2-oxaspiro[4.4]nonan-9-one
CID 46896872
2-but-2-ynyl-2-methylcyclohexan-1-one
CID 13308710
3-[(1R)-1-methyl-2-oxocyclopentyl]propanenitrile
CID 124706696

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-3-hex-1-ynyl-3-methylcyclohexan-1-one?
The IUPAC name of 2,2-dichloro-3-hex-1-ynyl-3-methylcyclohexan-1-one (CID 12023286) is 2,2-dichloro-3-hex-1-ynyl-3-methylcyclohexan-1-one.
What is the SMILES notation for 2,2-dichloro-3-hex-1-ynyl-3-methylcyclohexan-1-one?
The canonical SMILES for 2,2-dichloro-3-hex-1-ynyl-3-methylcyclohexan-1-one is CCCCC#CC1(C)CCCC(=O)C1(Cl)Cl.
What is the InChIKey of 2,2-dichloro-3-hex-1-ynyl-3-methylcyclohexan-1-one?
The InChIKey is ZRDUZMKSHTZJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2O/c1-3-4-5-6-9-12(2)10-7-8-11(16)13(12,14)15/h3-5,7-8,10H2,1-2H3.
What are the key properties of 2,2-dichloro-3-hex-1-ynyl-3-methylcyclohexan-1-one?
2,2-dichloro-3-hex-1-ynyl-3-methylcyclohexan-1-one has a molecular weight of 261.19 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-3-hex-1-ynyl-3-methylcyclohexan-1-one is sourced from PubChem (CID 12023286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).