(3E)-3-chloro-6-methyl-5-methylidenehepta-1,3,6-triene

C9H11Cl — CID 142076420

IUPAC(3E)-3-chloro-6-methyl-5-methylidenehepta-1,3,6-triene
SMILESC=C/C(Cl)=C\C(=C)C(=C)C
InChIInChI=1S/C9H11Cl/c1-5-9(10)6-8(4)7(2)3/h5-6H,1-2,4H2,3H3/b9-6+
InChIKeyVFVUUUQZEZFJCK-RMKNXTFCSA-N
MW154.64 g/mol
LogP3.43
Rot. Bonds3

About (3E)-3-chloro-6-methyl-5-methylidenehepta-1,3,6-triene

(3E)-3-chloro-6-methyl-5-methylidenehepta-1,3,6-triene (PubChem CID 142076420) has the molecular formula C9H11Cl and a molecular weight of 154.64 g/mol. Its IUPAC name is (3E)-3-chloro-6-methyl-5-methylidenehepta-1,3,6-triene.

Molecular Properties

Compound Name(3E)-3-chloro-6-methyl-5-methylidenehepta-1,3,6-triene
PubChem CID142076420
Molecular FormulaC9H11Cl
Molecular Weight154.64 g/mol
Exact Mass154.05
IUPAC Name(3E)-3-chloro-6-methyl-5-methylidenehepta-1,3,6-triene
SMILESC=C/C(Cl)=C\C(=C)C(=C)C
InChIInChI=1S/C9H11Cl/c1-5-9(10)6-8(4)7(2)3/h5-6H,1-2,4H2,3H3/b9-6+
InChIKeyVFVUUUQZEZFJCK-RMKNXTFCSA-N
XLogP3.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.64
LogP ≤ 53.43
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

(3E,7E)-3,8-dichloro-5,6-dimethylidenedeca-1,3,7,9-tetraene
CID 145158883
(3E)-2,4-dichlorohexa-1,3,5-triene
CID 135244862
(3E)-4-chlorohexa-1,3,5-trien-2-ol
CID 89259712
(3E)-4-chloro-2-iodohexa-1,3,5-triene
CID 167082168
(2E,4E)-5-chloro-3-methylhepta-2,4,6-trien-2-amine
CID 134173997
(3E)-3-chloro-5-fluoro-6-methylhepta-1,3,5-triene
CID 143795791
(3E,5E)-5-chloro-3-ethenyl-2-methylhepta-1,3,5-triene
CID 144627695
(3E)-3,4-dichloropenta-1,3-diene
CID 167302623
3,4-dichloropenta-1,3-diene
CID 91053470
(3E)-3-chloro-8-methyl-5-methylidenenona-1,3-dien-6-yne
CID 154695464
(3E)-3,6-dimethyl-5-methylidenehepta-3,6-dien-2-one
CID 143344295
3-chloro-4-methylhexa-1,3,5-triene
CID 123411811

Frequently Asked Questions

What is the IUPAC name of (3E)-3-chloro-6-methyl-5-methylidenehepta-1,3,6-triene?
The IUPAC name of (3E)-3-chloro-6-methyl-5-methylidenehepta-1,3,6-triene (CID 142076420) is (3E)-3-chloro-6-methyl-5-methylidenehepta-1,3,6-triene.
What is the SMILES notation for (3E)-3-chloro-6-methyl-5-methylidenehepta-1,3,6-triene?
The canonical SMILES for (3E)-3-chloro-6-methyl-5-methylidenehepta-1,3,6-triene is C=C/C(Cl)=C\C(=C)C(=C)C.
What is the InChIKey of (3E)-3-chloro-6-methyl-5-methylidenehepta-1,3,6-triene?
The InChIKey is VFVUUUQZEZFJCK-RMKNXTFCSA-N. The full InChI is InChI=1S/C9H11Cl/c1-5-9(10)6-8(4)7(2)3/h5-6H,1-2,4H2,3H3/b9-6+.
What are the key properties of (3E)-3-chloro-6-methyl-5-methylidenehepta-1,3,6-triene?
(3E)-3-chloro-6-methyl-5-methylidenehepta-1,3,6-triene has a molecular weight of 154.64 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-chloro-6-methyl-5-methylidenehepta-1,3,6-triene is sourced from PubChem (CID 142076420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).