(3E,5E)-3-[(Z)-but-2-en-2-yl]-6-chlorohexa-3,5-dien-2-one

C10H13ClO — CID 143514508

IUPAC(3E,5E)-3-[(Z)-but-2-en-2-yl]-6-chlorohexa-3,5-dien-2-one
SMILESC/C=C(C)\C(=C/C=C/Cl)C(C)=O
InChIInChI=1S/C10H13ClO/c1-4-8(2)10(9(3)12)6-5-7-11/h4-7H,1-3H3/b7-5+,8-4-,10-6+
InChIKeyLUQXKXBXQLEXMP-CNIAEBDBSA-N
MW184.67 g/mol
LogP3.22
Rot. Bonds3

About (3E,5E)-3-[(Z)-but-2-en-2-yl]-6-chlorohexa-3,5-dien-2-one

(3E,5E)-3-[(Z)-but-2-en-2-yl]-6-chlorohexa-3,5-dien-2-one (PubChem CID 143514508) has the molecular formula C10H13ClO and a molecular weight of 184.67 g/mol. Its IUPAC name is (3E,5E)-3-[(Z)-but-2-en-2-yl]-6-chlorohexa-3,5-dien-2-one.

Molecular Properties

Compound Name(3E,5E)-3-[(Z)-but-2-en-2-yl]-6-chlorohexa-3,5-dien-2-one
PubChem CID143514508
Molecular FormulaC10H13ClO
Molecular Weight184.67 g/mol
Exact Mass184.07
IUPAC Name(3E,5E)-3-[(Z)-but-2-en-2-yl]-6-chlorohexa-3,5-dien-2-one
SMILESC/C=C(C)\C(=C/C=C/Cl)C(C)=O
InChIInChI=1S/C10H13ClO/c1-4-8(2)10(9(3)12)6-5-7-11/h4-7H,1-3H3/b7-5+,8-4-,10-6+
InChIKeyLUQXKXBXQLEXMP-CNIAEBDBSA-N
XLogP3.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.67
LogP ≤ 53.22
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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Launch Full Analysis

Related Compounds

(4R)-4-[(E)-2-chloroethenyl]-2,4-dimethylcyclohexa-2,5-dien-1-one
CID 76308825
1-(Cyclohepta-1,3,5-trien-1-yl)ethanone
CID 11137214
8,12-Dimethyltrideca-5,7,11-trien-4-one
CID 6365621
1-Chlorooct-2-en-4-one
CID 54309788
Chloroxylon
CID 129633111
2-[(Z)-2-chloroethenyl]-4,4-dimethylcyclohexa-2,5-dien-1-one
CID 21776859
8,12-Dimethyl-5,7,11-tridecatrien-4-one
CID 3017611
4'-Chloro-p-fluorobutyrophenone
CID 86734191
1-Chloro-5-fluoro-3-prop-1-en-2-ylhepta-3,5-dien-2-one
CID 123877295
2-Ethylcyclohepta-2,4,6-trien-1-one
CID 13166276
1-Chlorohept-2-en-4-one
CID 71398697
3-Chloro-2,4-dimethylcyclohepta-2,4,6-trien-1-one
CID 85727489

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3-[(Z)-but-2-en-2-yl]-6-chlorohexa-3,5-dien-2-one?
The IUPAC name of (3E,5E)-3-[(Z)-but-2-en-2-yl]-6-chlorohexa-3,5-dien-2-one (CID 143514508) is (3E,5E)-3-[(Z)-but-2-en-2-yl]-6-chlorohexa-3,5-dien-2-one.
What is the SMILES notation for (3E,5E)-3-[(Z)-but-2-en-2-yl]-6-chlorohexa-3,5-dien-2-one?
The canonical SMILES for (3E,5E)-3-[(Z)-but-2-en-2-yl]-6-chlorohexa-3,5-dien-2-one is C/C=C(C)\C(=C/C=C/Cl)C(C)=O.
What is the InChIKey of (3E,5E)-3-[(Z)-but-2-en-2-yl]-6-chlorohexa-3,5-dien-2-one?
The InChIKey is LUQXKXBXQLEXMP-CNIAEBDBSA-N. The full InChI is InChI=1S/C10H13ClO/c1-4-8(2)10(9(3)12)6-5-7-11/h4-7H,1-3H3/b7-5+,8-4-,10-6+.
What are the key properties of (3E,5E)-3-[(Z)-but-2-en-2-yl]-6-chlorohexa-3,5-dien-2-one?
(3E,5E)-3-[(Z)-but-2-en-2-yl]-6-chlorohexa-3,5-dien-2-one has a molecular weight of 184.67 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3-[(Z)-but-2-en-2-yl]-6-chlorohexa-3,5-dien-2-one is sourced from PubChem (CID 143514508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).