1-chloro-2,6-dimethylhepta-2,5-dien-4-one;methanol

C10H17ClO2 — CID 159580944

IUPAC1-chloro-2,6-dimethylhepta-2,5-dien-4-one;methanol
SMILESCC(C)=CC(=O)C=C(C)CCl.CO
InChIInChI=1S/C9H13ClO.CH4O/c1-7(2)4-9(11)5-8(3)6-10;1-2/h4-5H,6H2,1-3H3;2H,1H3
InChIKeyMIZUOORZFHMCMK-UHFFFAOYSA-N
MW204.70 g/mol
LogP2.32
Rot. Bonds3

About 1-chloro-2,6-dimethylhepta-2,5-dien-4-one;methanol

1-chloro-2,6-dimethylhepta-2,5-dien-4-one;methanol (PubChem CID 159580944) has the molecular formula C10H17ClO2 and a molecular weight of 204.70 g/mol. Its IUPAC name is 1-chloro-2,6-dimethylhepta-2,5-dien-4-one;methanol.

Molecular Properties

Compound Name1-chloro-2,6-dimethylhepta-2,5-dien-4-one;methanol
PubChem CID159580944
Molecular FormulaC10H17ClO2
Molecular Weight204.70 g/mol
Exact Mass204.09
IUPAC Name1-chloro-2,6-dimethylhepta-2,5-dien-4-one;methanol
SMILESCC(C)=CC(=O)C=C(C)CCl.CO
InChIInChI=1S/C9H13ClO.CH4O/c1-7(2)4-9(11)5-8(3)6-10;1-2/h4-5H,6H2,1-3H3;2H,1H3
InChIKeyMIZUOORZFHMCMK-UHFFFAOYSA-N
XLogP2.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.70
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1,5-dichloro-4-methylpent-3-en-2-one
CID 5367734
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2-amino-6-methylhepta-2,5-dien-4-one
CID 140829614
2,6-dimethylhepta-2,5-dien-4-one;isocyanic acid;propan-2-one
CID 175029002
11-chloro-6,10-dimethylundeca-5,9-dien-2-one
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CID 87594966
4,4,5-trichloro-2-methylpent-2-ene
CID 139654723
acetic acid;(dichloromethane);methanol
CID 173388034
(2Z)-1,3-dichloro-2,5-dimethylhexa-2,4-diene
CID 102247621
(2E,4E,6E)-1,8-dichloro-2,7-dimethylocta-2,4,6-triene
CID 58098457
cyclohexanone;2,6-dimethylhepta-2,5-dien-4-one
CID 18620273
(5E,7E,10R)-10-hydroxy-2,6,10-trimethyldodeca-2,5,7,11-tetraen-4-one
CID 162958275

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,6-dimethylhepta-2,5-dien-4-one;methanol?
The IUPAC name of 1-chloro-2,6-dimethylhepta-2,5-dien-4-one;methanol (CID 159580944) is 1-chloro-2,6-dimethylhepta-2,5-dien-4-one;methanol.
What is the SMILES notation for 1-chloro-2,6-dimethylhepta-2,5-dien-4-one;methanol?
The canonical SMILES for 1-chloro-2,6-dimethylhepta-2,5-dien-4-one;methanol is CC(C)=CC(=O)C=C(C)CCl.CO.
What is the InChIKey of 1-chloro-2,6-dimethylhepta-2,5-dien-4-one;methanol?
The InChIKey is MIZUOORZFHMCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClO.CH4O/c1-7(2)4-9(11)5-8(3)6-10;1-2/h4-5H,6H2,1-3H3;2H,1H3.
What are the key properties of 1-chloro-2,6-dimethylhepta-2,5-dien-4-one;methanol?
1-chloro-2,6-dimethylhepta-2,5-dien-4-one;methanol has a molecular weight of 204.70 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,6-dimethylhepta-2,5-dien-4-one;methanol is sourced from PubChem (CID 159580944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).