6-chloro-3-methylhepta-3,5-dien-2-one

C8H11ClO — CID 123359720

IUPAC6-chloro-3-methylhepta-3,5-dien-2-one
SMILESCC(=O)C(C)=CC=C(C)Cl
InChIInChI=1S/C8H11ClO/c1-6(8(3)10)4-5-7(2)9/h4-5H,1-3H3
InChIKeyNGVFFVQDZRVFMB-UHFFFAOYSA-N
MW158.63 g/mol
LogP2.66
Rot. Bonds2

About 6-chloro-3-methylhepta-3,5-dien-2-one

6-chloro-3-methylhepta-3,5-dien-2-one (PubChem CID 123359720) has the molecular formula C8H11ClO and a molecular weight of 158.63 g/mol. Its IUPAC name is 6-chloro-3-methylhepta-3,5-dien-2-one.

Molecular Properties

Compound Name6-chloro-3-methylhepta-3,5-dien-2-one
PubChem CID123359720
Molecular FormulaC8H11ClO
Molecular Weight158.63 g/mol
Exact Mass158.05
IUPAC Name6-chloro-3-methylhepta-3,5-dien-2-one
SMILESCC(=O)C(C)=CC=C(C)Cl
InChIInChI=1S/C8H11ClO/c1-6(8(3)10)4-5-7(2)9/h4-5H,1-3H3
InChIKeyNGVFFVQDZRVFMB-UHFFFAOYSA-N
XLogP2.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.63
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3E,5E)-6-chloro-3-methylhepta-3,5-dienoyl chloride
CID 155315731
(3E,5E)-6-fluoro-3-methylocta-3,5,7-trien-2-one
CID 89271005
CID 166111126
CID 166111126
(E)-3-methylpent-3-en-2-one;(Z)-3-methylpent-3-en-2-one
CID 101043004
(E)-5-imino-3-methylpent-3-en-2-one
CID 90907601
(E)-3-methylpent-3-en-2-one;(Z)-3-methylpent-3-en-2-one;propan-2-one
CID 158336786
(2Z,4Z)-2,5-dimethyl-6-oxohepta-2,4-dienoic acid;(2Z,4Z)-6-oxohepta-2,4-dienoic acid;(2E,4E)-6-oxohepta-2,4-dienoic acid
CID 158800502
(2E,4E)-2-chloro-5-methoxyhexa-2,4-diene
CID 122521311
(4Z,6Z)-4,7-dichloro-2-methylocta-2,4,6-triene
CID 23272827
sodium (Z)-4-hydroxy-3-methylbut-3-en-2-one
CID 167577221
2-chloro-1-isocyanatoprop-1-ene
CID 71409202
(E)-5-chloro-3-methylhex-3-en-2-one
CID 13403112

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-methylhepta-3,5-dien-2-one?
The IUPAC name of 6-chloro-3-methylhepta-3,5-dien-2-one (CID 123359720) is 6-chloro-3-methylhepta-3,5-dien-2-one.
What is the SMILES notation for 6-chloro-3-methylhepta-3,5-dien-2-one?
The canonical SMILES for 6-chloro-3-methylhepta-3,5-dien-2-one is CC(=O)C(C)=CC=C(C)Cl.
What is the InChIKey of 6-chloro-3-methylhepta-3,5-dien-2-one?
The InChIKey is NGVFFVQDZRVFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClO/c1-6(8(3)10)4-5-7(2)9/h4-5H,1-3H3.
What are the key properties of 6-chloro-3-methylhepta-3,5-dien-2-one?
6-chloro-3-methylhepta-3,5-dien-2-one has a molecular weight of 158.63 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-methylhepta-3,5-dien-2-one is sourced from PubChem (CID 123359720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).