(2E,6Z)-7-phenylhepta-2,6-dienoyl chloride

C13H13ClO — CID 88613948

IUPAC(2E,6Z)-7-phenylhepta-2,6-dienoyl chloride
SMILESO=C(Cl)/C=C/CC/C=C\c1ccccc1
InChIInChI=1S/C13H13ClO/c14-13(15)11-7-2-1-4-8-12-9-5-3-6-10-12/h3-11H,1-2H2/b8-4-,11-7+
InChIKeyRXOYCFKNBFWSFR-USRDNGHPSA-N
MW220.70 g/mol
LogP3.80
Rot. Bonds5

About (2E,6Z)-7-phenylhepta-2,6-dienoyl chloride

(2E,6Z)-7-phenylhepta-2,6-dienoyl chloride (PubChem CID 88613948) has the molecular formula C13H13ClO and a molecular weight of 220.70 g/mol. Its IUPAC name is (2E,6Z)-7-phenylhepta-2,6-dienoyl chloride.

Molecular Properties

Compound Name(2E,6Z)-7-phenylhepta-2,6-dienoyl chloride
PubChem CID88613948
Molecular FormulaC13H13ClO
Molecular Weight220.70 g/mol
Exact Mass220.07
IUPAC Name(2E,6Z)-7-phenylhepta-2,6-dienoyl chloride
SMILESO=C(Cl)/C=C/CC/C=C\c1ccccc1
InChIInChI=1S/C13H13ClO/c14-13(15)11-7-2-1-4-8-12-9-5-3-6-10-12/h3-11H,1-2H2/b8-4-,11-7+
InChIKeyRXOYCFKNBFWSFR-USRDNGHPSA-N
XLogP3.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.70
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E,6Z)-7-phenylhepta-2,6-dienamide
CID 70372296
(E)-5-phenylpent-4-enoic acid
CID 5370650
(E)-5-phenylpent-4-enal
CID 11105652
1-(3,5-dimethylpiperidin-1-yl)-7-phenylhepta-2,6-dien-1-one
CID 57005332
(Z)-4-phenylbut-2-enoyl chloride
CID 176872561
[(E)-4-phenylbut-3-enyl]carbamic acid
CID 22018485
dichloro-[(E)-5-phenylpent-4-enylidene]ruthenium
CID 23519266
2-methylidene-5-phenylpent-4-enoic acid;prop-2-enoyl chloride
CID 88777701
7-phenylhept-6-en-2-one
CID 582607
(2E,6Z)-N-decyl-7-phenylhepta-2,6-dienamide
CID 70372352
3-hydroxypropanoyl chloride;5-phenylpent-4-en-1-amine
CID 173369004
(E)-1-(4-chlorophenyl)-5-phenylpent-4-en-1-one
CID 11346279

Frequently Asked Questions

What is the IUPAC name of (2E,6Z)-7-phenylhepta-2,6-dienoyl chloride?
The IUPAC name of (2E,6Z)-7-phenylhepta-2,6-dienoyl chloride (CID 88613948) is (2E,6Z)-7-phenylhepta-2,6-dienoyl chloride.
What is the SMILES notation for (2E,6Z)-7-phenylhepta-2,6-dienoyl chloride?
The canonical SMILES for (2E,6Z)-7-phenylhepta-2,6-dienoyl chloride is O=C(Cl)/C=C/CC/C=C\c1ccccc1.
What is the InChIKey of (2E,6Z)-7-phenylhepta-2,6-dienoyl chloride?
The InChIKey is RXOYCFKNBFWSFR-USRDNGHPSA-N. The full InChI is InChI=1S/C13H13ClO/c14-13(15)11-7-2-1-4-8-12-9-5-3-6-10-12/h3-11H,1-2H2/b8-4-,11-7+.
What are the key properties of (2E,6Z)-7-phenylhepta-2,6-dienoyl chloride?
(2E,6Z)-7-phenylhepta-2,6-dienoyl chloride has a molecular weight of 220.70 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6Z)-7-phenylhepta-2,6-dienoyl chloride is sourced from PubChem (CID 88613948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).