(3Z,5E)-5-methoxy-4-(2-methylbutan-2-yl)hepta-1,3,5-triene

C13H22O — CID 178057179

IUPAC(3Z,5E)-5-methoxy-4-(2-methylbutan-2-yl)hepta-1,3,5-triene
SMILESC=C/C=C(C(=C/C)\OC)/C(C)(C)CC
InChIInChI=1S/C13H22O/c1-7-10-11(12(8-2)14-6)13(4,5)9-3/h7-8,10H,1,9H2,2-6H3/b11-10+,12-8+
InChIKeyIOKGINQLLRAUGL-HKCCEGKBSA-N
MW194.32 g/mol
LogP4.09
Rot. Bonds5

About (3Z,5E)-5-methoxy-4-(2-methylbutan-2-yl)hepta-1,3,5-triene

(3Z,5E)-5-methoxy-4-(2-methylbutan-2-yl)hepta-1,3,5-triene (PubChem CID 178057179) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is (3Z,5E)-5-methoxy-4-(2-methylbutan-2-yl)hepta-1,3,5-triene.

Molecular Properties

Compound Name(3Z,5E)-5-methoxy-4-(2-methylbutan-2-yl)hepta-1,3,5-triene
PubChem CID178057179
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name(3Z,5E)-5-methoxy-4-(2-methylbutan-2-yl)hepta-1,3,5-triene
SMILESC=C/C=C(C(=C/C)\OC)/C(C)(C)CC
InChIInChI=1S/C13H22O/c1-7-10-11(12(8-2)14-6)13(4,5)9-3/h7-8,10H,1,9H2,2-6H3/b11-10+,12-8+
InChIKeyIOKGINQLLRAUGL-HKCCEGKBSA-N
XLogP4.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3Z,5E)-5-methoxy-4-(2-methylbutan-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

(3E,5E)-4-ethoxy-5-methoxyocta-1,3,5,7-tetraene
CID 143496592
(3E)-4-methoxy-5-methylidenehepta-1,3-diene
CID 169163685
(2E,4E)-4-methoxy-N,N-dimethylhepta-2,4,6-trien-3-amine
CID 144795930
(3E,5Z)-5-methoxy-4-propan-2-ylhepta-1,3,5-triene
CID 126634449
N-[(3E,5E)-5-methoxyhepta-1,3,5-trien-4-yl]methanimine
CID 145152774
(3Z)-3-methoxyhexa-3,5-dien-2-one;propane
CID 144684932
(2E,4E)-3,4-dimethoxyhepta-2,4,6-trien-1-ol
CID 145301395
(3E)-4-methoxy-5,5-dimethylhexa-1,3-diene
CID 14045263
butane;(3E)-4-methoxypenta-1,3-diene
CID 142879851
3,3-difluoro-2-methoxypent-1-ene
CID 143721934
N-[(5E)-4-ethyl-3,4,5-trimethylocta-5,7-dien-3-yl]methanimine
CID 137392045
(5Z,6E)-5-ethylidene-6-(trifluoromethyl)nona-6,8-dien-3-ol
CID 143267432

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-5-methoxy-4-(2-methylbutan-2-yl)hepta-1,3,5-triene?
The IUPAC name of (3Z,5E)-5-methoxy-4-(2-methylbutan-2-yl)hepta-1,3,5-triene (CID 178057179) is (3Z,5E)-5-methoxy-4-(2-methylbutan-2-yl)hepta-1,3,5-triene.
What is the SMILES notation for (3Z,5E)-5-methoxy-4-(2-methylbutan-2-yl)hepta-1,3,5-triene?
The canonical SMILES for (3Z,5E)-5-methoxy-4-(2-methylbutan-2-yl)hepta-1,3,5-triene is C=C/C=C(C(=C/C)\OC)/C(C)(C)CC.
What is the InChIKey of (3Z,5E)-5-methoxy-4-(2-methylbutan-2-yl)hepta-1,3,5-triene?
The InChIKey is IOKGINQLLRAUGL-HKCCEGKBSA-N. The full InChI is InChI=1S/C13H22O/c1-7-10-11(12(8-2)14-6)13(4,5)9-3/h7-8,10H,1,9H2,2-6H3/b11-10+,12-8+.
What are the key properties of (3Z,5E)-5-methoxy-4-(2-methylbutan-2-yl)hepta-1,3,5-triene?
(3Z,5E)-5-methoxy-4-(2-methylbutan-2-yl)hepta-1,3,5-triene has a molecular weight of 194.32 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-5-methoxy-4-(2-methylbutan-2-yl)hepta-1,3,5-triene is sourced from PubChem (CID 178057179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).