(3E,5Z)-3-methyl-4-(3-methylbuta-1,3-dien-2-yl)hepta-1,3,5-triene

C13H18 — CID 143168001

IUPAC(3E,5Z)-3-methyl-4-(3-methylbuta-1,3-dien-2-yl)hepta-1,3,5-triene
SMILESC=C/C(C)=C(\C=C/C)C(=C)C(=C)C
InChIInChI=1S/C13H18/c1-7-9-13(11(5)8-2)12(6)10(3)4/h7-9H,2-3,6H2,1,4-5H3/b9-7-,13-11+
InChIKeyVZWCVFPVMSCUDE-OJNBOFHUSA-N
MW174.29 g/mol
LogP4.20
Rot. Bonds4

About (3E,5Z)-3-methyl-4-(3-methylbuta-1,3-dien-2-yl)hepta-1,3,5-triene

(3E,5Z)-3-methyl-4-(3-methylbuta-1,3-dien-2-yl)hepta-1,3,5-triene (PubChem CID 143168001) has the molecular formula C13H18 and a molecular weight of 174.29 g/mol. Its IUPAC name is (3E,5Z)-3-methyl-4-(3-methylbuta-1,3-dien-2-yl)hepta-1,3,5-triene.

Molecular Properties

Compound Name(3E,5Z)-3-methyl-4-(3-methylbuta-1,3-dien-2-yl)hepta-1,3,5-triene
PubChem CID143168001
Molecular FormulaC13H18
Molecular Weight174.29 g/mol
Exact Mass174.14
IUPAC Name(3E,5Z)-3-methyl-4-(3-methylbuta-1,3-dien-2-yl)hepta-1,3,5-triene
SMILESC=C/C(C)=C(\C=C/C)C(=C)C(=C)C
InChIInChI=1S/C13H18/c1-7-9-13(11(5)8-2)12(6)10(3)4/h7-9H,2-3,6H2,1,4-5H3/b9-7-,13-11+
InChIKeyVZWCVFPVMSCUDE-OJNBOFHUSA-N
XLogP4.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.29
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (3E,5Z)-3-methyl-4-(3-methylbuta-1,3-dien-2-yl)hepta-1,3,5-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3Z,5Z,7Z)-5-ethenyl-3,6-dimethyl-4-[(Z)-prop-1-enyl]nona-1,3,5,7-tetraene
CID 166107909
(3Z,5Z)-4-prop-1-en-2-ylhepta-1,3,5-trien-3-amine
CID 155176361
(5Z)-3-methyl-4-[(Z)-prop-1-enyl]hepta-1,3,5-triene
CID 143367842
(4Z)-2-methyl-3-propan-2-ylidenehexa-1,4-diene
CID 142293143
(3E,5Z)-3-methylhepta-1,3,5-trien-4-ol
CID 89289034
(3E,5Z)-4-bromo-3-methylhepta-1,3,5-triene
CID 144800259
(4Z)-N,5-dimethyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-imine;ethane
CID 143773644
6-methyl-5-prop-1-en-2-ylnona-1,3,5,7-tetraene
CID 123254691
(3E)-2,3,4-trimethylhepta-1,3,5-triene
CID 161260818
buta-1,3-dien-2-ol;(3Z)-2-methylpenta-1,3-diene
CID 144612392
(2Z,4E)-7-fluoro-5,7-dimethyl-6-methylidene-4-prop-1-en-2-ylocta-2,4-diene
CID 166995937
(2Z,4E,6E,8Z)-6-ethenyl-4-methyl-5-[(Z)-prop-1-enyl]deca-2,4,6,8-tetraene
CID 143312341

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-3-methyl-4-(3-methylbuta-1,3-dien-2-yl)hepta-1,3,5-triene?
The IUPAC name of (3E,5Z)-3-methyl-4-(3-methylbuta-1,3-dien-2-yl)hepta-1,3,5-triene (CID 143168001) is (3E,5Z)-3-methyl-4-(3-methylbuta-1,3-dien-2-yl)hepta-1,3,5-triene.
What is the SMILES notation for (3E,5Z)-3-methyl-4-(3-methylbuta-1,3-dien-2-yl)hepta-1,3,5-triene?
The canonical SMILES for (3E,5Z)-3-methyl-4-(3-methylbuta-1,3-dien-2-yl)hepta-1,3,5-triene is C=C/C(C)=C(\C=C/C)C(=C)C(=C)C.
What is the InChIKey of (3E,5Z)-3-methyl-4-(3-methylbuta-1,3-dien-2-yl)hepta-1,3,5-triene?
The InChIKey is VZWCVFPVMSCUDE-OJNBOFHUSA-N. The full InChI is InChI=1S/C13H18/c1-7-9-13(11(5)8-2)12(6)10(3)4/h7-9H,2-3,6H2,1,4-5H3/b9-7-,13-11+.
What are the key properties of (3E,5Z)-3-methyl-4-(3-methylbuta-1,3-dien-2-yl)hepta-1,3,5-triene?
(3E,5Z)-3-methyl-4-(3-methylbuta-1,3-dien-2-yl)hepta-1,3,5-triene has a molecular weight of 174.29 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-3-methyl-4-(3-methylbuta-1,3-dien-2-yl)hepta-1,3,5-triene is sourced from PubChem (CID 143168001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).