(E)-1-chlorohex-1-en-3-one

C6H9ClO — CID 6434576

IUPAC(E)-1-chlorohex-1-en-3-one
SMILESCCCC(=O)/C=C/Cl
InChIInChI=1S/C6H9ClO/c1-2-3-6(8)4-5-7/h4-5H,2-3H2,1H3/b5-4+
InChIKeyVDVLYXSQGCISGT-SNAWJCMRSA-N
MW132.59 g/mol
LogP2.11
Rot. Bonds3

About (E)-1-chlorohex-1-en-3-one

(E)-1-chlorohex-1-en-3-one (PubChem CID 6434576) has the molecular formula C6H9ClO and a molecular weight of 132.59 g/mol. Its IUPAC name is (E)-1-chlorohex-1-en-3-one.

Molecular Properties

Compound Name(E)-1-chlorohex-1-en-3-one
PubChem CID6434576
Molecular FormulaC6H9ClO
Molecular Weight132.59 g/mol
Exact Mass132.03
IUPAC Name(E)-1-chlorohex-1-en-3-one
SMILESCCCC(=O)/C=C/Cl
InChIInChI=1S/C6H9ClO/c1-2-3-6(8)4-5-7/h4-5H,2-3H2,1H3/b5-4+
InChIKeyVDVLYXSQGCISGT-SNAWJCMRSA-N
XLogP2.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.59
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-chlorohex-1-en-3-one?
The IUPAC name of (E)-1-chlorohex-1-en-3-one (CID 6434576) is (E)-1-chlorohex-1-en-3-one.
What is the SMILES notation for (E)-1-chlorohex-1-en-3-one?
The canonical SMILES for (E)-1-chlorohex-1-en-3-one is CCCC(=O)/C=C/Cl.
What is the InChIKey of (E)-1-chlorohex-1-en-3-one?
The InChIKey is VDVLYXSQGCISGT-SNAWJCMRSA-N. The full InChI is InChI=1S/C6H9ClO/c1-2-3-6(8)4-5-7/h4-5H,2-3H2,1H3/b5-4+.
What are the key properties of (E)-1-chlorohex-1-en-3-one?
(E)-1-chlorohex-1-en-3-one has a molecular weight of 132.59 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-chlorohex-1-en-3-one is sourced from PubChem (CID 6434576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).