1-chloropentane;hex-5-en-3-one

C11H21ClO — CID 175286224

IUPAC1-chloropentane;hex-5-en-3-one
SMILESC=CCC(=O)CC.CCCCCCl
InChIInChI=1S/C6H10O.C5H11Cl/c1-3-5-6(7)4-2;1-2-3-4-5-6/h3H,1,4-5H2,2H3;2-5H2,1H3
InChIKeyWEGPCAXZACGQFX-UHFFFAOYSA-N
MW204.74 g/mol
LogP3.96
Rot. Bonds6

About 1-chloropentane;hex-5-en-3-one

1-chloropentane;hex-5-en-3-one (PubChem CID 175286224) has the molecular formula C11H21ClO and a molecular weight of 204.74 g/mol. Its IUPAC name is 1-chloropentane;hex-5-en-3-one.

Molecular Properties

Compound Name1-chloropentane;hex-5-en-3-one
PubChem CID175286224
Molecular FormulaC11H21ClO
Molecular Weight204.74 g/mol
Exact Mass204.13
IUPAC Name1-chloropentane;hex-5-en-3-one
SMILESC=CCC(=O)CC.CCCCCCl
InChIInChI=1S/C6H10O.C5H11Cl/c1-3-5-6(7)4-2;1-2-3-4-5-6/h3H,1,4-5H2,2H3;2-5H2,1H3
InChIKeyWEGPCAXZACGQFX-UHFFFAOYSA-N
XLogP3.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.74
LogP ≤ 53.96
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-chloropentane;hex-5-en-3-one?
The IUPAC name of 1-chloropentane;hex-5-en-3-one (CID 175286224) is 1-chloropentane;hex-5-en-3-one.
What is the SMILES notation for 1-chloropentane;hex-5-en-3-one?
The canonical SMILES for 1-chloropentane;hex-5-en-3-one is C=CCC(=O)CC.CCCCCCl.
What is the InChIKey of 1-chloropentane;hex-5-en-3-one?
The InChIKey is WEGPCAXZACGQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O.C5H11Cl/c1-3-5-6(7)4-2;1-2-3-4-5-6/h3H,1,4-5H2,2H3;2-5H2,1H3.
What are the key properties of 1-chloropentane;hex-5-en-3-one?
1-chloropentane;hex-5-en-3-one has a molecular weight of 204.74 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropentane;hex-5-en-3-one is sourced from PubChem (CID 175286224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).