6-chloro-3,5-dimethylhex-5-en-2-one

C8H13ClO — CID 106439161

IUPAC6-chloro-3,5-dimethylhex-5-en-2-one
SMILESCC(=O)C(C)CC(C)=CCl
InChIInChI=1S/C8H13ClO/c1-6(5-9)4-7(2)8(3)10/h5,7H,4H2,1-3H3
InChIKeyMBHALUIAZRQHBL-UHFFFAOYSA-N
MW160.64 g/mol
LogP2.74
Rot. Bonds3

About 6-chloro-3,5-dimethylhex-5-en-2-one

6-chloro-3,5-dimethylhex-5-en-2-one (PubChem CID 106439161) has the molecular formula C8H13ClO and a molecular weight of 160.64 g/mol. Its IUPAC name is 6-chloro-3,5-dimethylhex-5-en-2-one.

Molecular Properties

Compound Name6-chloro-3,5-dimethylhex-5-en-2-one
PubChem CID106439161
Molecular FormulaC8H13ClO
Molecular Weight160.64 g/mol
Exact Mass160.07
IUPAC Name6-chloro-3,5-dimethylhex-5-en-2-one
SMILESCC(=O)C(C)CC(C)=CCl
InChIInChI=1S/C8H13ClO/c1-6(5-9)4-7(2)8(3)10/h5,7H,4H2,1-3H3
InChIKeyMBHALUIAZRQHBL-UHFFFAOYSA-N
XLogP2.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.64
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-chloro-4-methyl-2-propan-2-ylpent-4-enoic acid
CID 106439369
(3S)-3-methyl-4-oxopentanoic acid
CID 12576879
4-methyl-2,5-dioxohexanal
CID 23590125
(3S)-3,5-dimethylhex-5-en-2-one
CID 45085211
(3R,6S)-3,6,7-trimethyloctane-2,5-dione
CID 144941918
3,6,6-trimethylheptane-2,5-dione
CID 58992313
ethyl (3R)-3-methyl-4-oxopentanoate
CID 14870757
(2S,6R)-2-hydroxy-6-methyl-4,7-dioxooctanoic acid
CID 158781434
2-[(3-chloro-2-methylprop-2-enyl)amino]-3-methylbutanoic acid
CID 106439197
methyl 2-[(3-chloro-2-methylprop-2-enyl)amino]-4-methylpentanoate
CID 106437639
(3S,5R)-3,5-dimethylhept-6-en-2-one
CID 131859012
3,5,7,9-tetramethylundecane-2,6,10-trione
CID 150395094

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3,5-dimethylhex-5-en-2-one?
The IUPAC name of 6-chloro-3,5-dimethylhex-5-en-2-one (CID 106439161) is 6-chloro-3,5-dimethylhex-5-en-2-one.
What is the SMILES notation for 6-chloro-3,5-dimethylhex-5-en-2-one?
The canonical SMILES for 6-chloro-3,5-dimethylhex-5-en-2-one is CC(=O)C(C)CC(C)=CCl.
What is the InChIKey of 6-chloro-3,5-dimethylhex-5-en-2-one?
The InChIKey is MBHALUIAZRQHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO/c1-6(5-9)4-7(2)8(3)10/h5,7H,4H2,1-3H3.
What are the key properties of 6-chloro-3,5-dimethylhex-5-en-2-one?
6-chloro-3,5-dimethylhex-5-en-2-one has a molecular weight of 160.64 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3,5-dimethylhex-5-en-2-one is sourced from PubChem (CID 106439161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).