4-(chloromethyl)-6-methylhept-5-en-2-one

C9H15ClO — CID 174999987

IUPAC4-(chloromethyl)-6-methylhept-5-en-2-one
SMILESCC(=O)CC(C=C(C)C)CCl
InChIInChI=1S/C9H15ClO/c1-7(2)4-9(6-10)5-8(3)11/h4,9H,5-6H2,1-3H3
InChIKeyVEJVNZQDDALPCS-UHFFFAOYSA-N
MW174.67 g/mol
LogP2.79
Rot. Bonds4

About 4-(chloromethyl)-6-methylhept-5-en-2-one

4-(chloromethyl)-6-methylhept-5-en-2-one (PubChem CID 174999987) has the molecular formula C9H15ClO and a molecular weight of 174.67 g/mol. Its IUPAC name is 4-(chloromethyl)-6-methylhept-5-en-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-6-methylhept-5-en-2-one
PubChem CID174999987
Molecular FormulaC9H15ClO
Molecular Weight174.67 g/mol
Exact Mass174.08
IUPAC Name4-(chloromethyl)-6-methylhept-5-en-2-one
SMILESCC(=O)CC(C=C(C)C)CCl
InChIInChI=1S/C9H15ClO/c1-7(2)4-9(6-10)5-8(3)11/h4,9H,5-6H2,1-3H3
InChIKeyVEJVNZQDDALPCS-UHFFFAOYSA-N
XLogP2.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.67
LogP ≤ 52.79
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

5-chloro-4-methylpentan-2-one
CID 55303169
2-(2-methylprop-1-enyl)propane-1,3-diol
CID 15717631
3-acetyl-5-methylhex-4-enoic acid
CID 154103904
2-(2-oxopropyl)heptanal
CID 10442122
2-hydroxy-4-oxopentanamide
CID 54002232
2,6-dimethyl-4-prop-2-enylhepta-1,5-diene
CID 23173905
2-acetyl-4-oxopentanal
CID 87449777
methanol;4-methylpentan-2-one;hydrate
CID 87964162
bis(cerium(3+));4-methylpentan-2-one;tris(oxygen(2-))
CID 158984879
4-methylpentan-2-one;propane
CID 22138072
3-acetylhexane-2,5-dione;titanium
CID 87654049
dichloromethane;palladium(2+);diacetate
CID 175069770

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-6-methylhept-5-en-2-one?
The IUPAC name of 4-(chloromethyl)-6-methylhept-5-en-2-one (CID 174999987) is 4-(chloromethyl)-6-methylhept-5-en-2-one.
What is the SMILES notation for 4-(chloromethyl)-6-methylhept-5-en-2-one?
The canonical SMILES for 4-(chloromethyl)-6-methylhept-5-en-2-one is CC(=O)CC(C=C(C)C)CCl.
What is the InChIKey of 4-(chloromethyl)-6-methylhept-5-en-2-one?
The InChIKey is VEJVNZQDDALPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClO/c1-7(2)4-9(6-10)5-8(3)11/h4,9H,5-6H2,1-3H3.
What are the key properties of 4-(chloromethyl)-6-methylhept-5-en-2-one?
4-(chloromethyl)-6-methylhept-5-en-2-one has a molecular weight of 174.67 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-6-methylhept-5-en-2-one is sourced from PubChem (CID 174999987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).