(3E,5E)-5-chloro-3-ethenyl-2-methylhepta-1,3,5-triene

C10H13Cl — CID 144627695

IUPAC(3E,5E)-5-chloro-3-ethenyl-2-methylhepta-1,3,5-triene
SMILESC=C/C(=C\C(Cl)=C/C)C(=C)C
InChIInChI=1S/C10H13Cl/c1-5-9(8(3)4)7-10(11)6-2/h5-7H,1,3H2,2,4H3/b9-7+,10-6+
InChIKeyZCNPIUBDDUURAS-IDXDHNASSA-N
MW168.67 g/mol
LogP3.82
Rot. Bonds3

About (3E,5E)-5-chloro-3-ethenyl-2-methylhepta-1,3,5-triene

(3E,5E)-5-chloro-3-ethenyl-2-methylhepta-1,3,5-triene (PubChem CID 144627695) has the molecular formula C10H13Cl and a molecular weight of 168.67 g/mol. Its IUPAC name is (3E,5E)-5-chloro-3-ethenyl-2-methylhepta-1,3,5-triene.

Molecular Properties

Compound Name(3E,5E)-5-chloro-3-ethenyl-2-methylhepta-1,3,5-triene
PubChem CID144627695
Molecular FormulaC10H13Cl
Molecular Weight168.67 g/mol
Exact Mass168.07
IUPAC Name(3E,5E)-5-chloro-3-ethenyl-2-methylhepta-1,3,5-triene
SMILESC=C/C(=C\C(Cl)=C/C)C(=C)C
InChIInChI=1S/C10H13Cl/c1-5-9(8(3)4)7-10(11)6-2/h5-7H,1,3H2,2,4H3/b9-7+,10-6+
InChIKeyZCNPIUBDDUURAS-IDXDHNASSA-N
XLogP3.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.67
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(3Z,5E)-5-chloro-3-ethenylhepta-1,3,5-trien-2-amine
CID 144617687
(3E)-3-chloro-6-methyl-5-methylidenehepta-1,3,6-triene
CID 142076420
(3E)-2,4-dichlorohexa-1,3,5-triene
CID 135244862
(3E,5E)-3-fluoro-5-prop-1-en-2-ylhepta-1,3,5-triene
CID 166713721
ethane;(3E)-3-ethenyl-2-methylhexa-1,3,5-triene;2-methylprop-1-ene
CID 142058077
(3Z,5E)-5-chloro-3-ethenylhepta-3,5-dien-1-ol
CID 169205987
(3Z,6E)-6-ethenyl-2,3,4-trimethyl-5-methylideneocta-1,3,6-triene
CID 164855515
[(3E,5E)-5-chlorohepta-1,3,5-trien-3-yl] cyanate
CID 145116854
ethane;(3Z,4Z)-4-ethenyl-3-ethylidenehexa-1,4-diene
CID 142009215
ethane;(3Z,4Z)-4-ethenyl-3-ethylidenehexa-1,4-diene
CID 143132046
(3E,7E)-3,8-dichloro-5,6-dimethylidenedeca-1,3,7,9-tetraene
CID 145158883
2-methylprop-2-enamide;prop-2-enoyl chloride
CID 174876854

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-5-chloro-3-ethenyl-2-methylhepta-1,3,5-triene?
The IUPAC name of (3E,5E)-5-chloro-3-ethenyl-2-methylhepta-1,3,5-triene (CID 144627695) is (3E,5E)-5-chloro-3-ethenyl-2-methylhepta-1,3,5-triene.
What is the SMILES notation for (3E,5E)-5-chloro-3-ethenyl-2-methylhepta-1,3,5-triene?
The canonical SMILES for (3E,5E)-5-chloro-3-ethenyl-2-methylhepta-1,3,5-triene is C=C/C(=C\C(Cl)=C/C)C(=C)C.
What is the InChIKey of (3E,5E)-5-chloro-3-ethenyl-2-methylhepta-1,3,5-triene?
The InChIKey is ZCNPIUBDDUURAS-IDXDHNASSA-N. The full InChI is InChI=1S/C10H13Cl/c1-5-9(8(3)4)7-10(11)6-2/h5-7H,1,3H2,2,4H3/b9-7+,10-6+.
What are the key properties of (3E,5E)-5-chloro-3-ethenyl-2-methylhepta-1,3,5-triene?
(3E,5E)-5-chloro-3-ethenyl-2-methylhepta-1,3,5-triene has a molecular weight of 168.67 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-5-chloro-3-ethenyl-2-methylhepta-1,3,5-triene is sourced from PubChem (CID 144627695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).