(2E,4E)-3,4-dimethoxyhepta-2,4,6-trien-1-ol

C9H14O3 — CID 145301395

IUPAC(2E,4E)-3,4-dimethoxyhepta-2,4,6-trien-1-ol
SMILESC=C/C=C(OC)\C(=C/CO)OC
InChIInChI=1S/C9H14O3/c1-4-5-8(11-2)9(12-3)6-7-10/h4-6,10H,1,7H2,2-3H3/b8-5+,9-6+
InChIKeyPMYCNJWUMZCXAN-XVYDYJIPSA-N
MW170.21 g/mol
LogP1.23
Rot. Bonds5

About (2E,4E)-3,4-dimethoxyhepta-2,4,6-trien-1-ol

(2E,4E)-3,4-dimethoxyhepta-2,4,6-trien-1-ol (PubChem CID 145301395) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (2E,4E)-3,4-dimethoxyhepta-2,4,6-trien-1-ol.

Molecular Properties

Compound Name(2E,4E)-3,4-dimethoxyhepta-2,4,6-trien-1-ol
PubChem CID145301395
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(2E,4E)-3,4-dimethoxyhepta-2,4,6-trien-1-ol
SMILESC=C/C=C(OC)\C(=C/CO)OC
InChIInChI=1S/C9H14O3/c1-4-5-8(11-2)9(12-3)6-7-10/h4-6,10H,1,7H2,2-3H3/b8-5+,9-6+
InChIKeyPMYCNJWUMZCXAN-XVYDYJIPSA-N
XLogP1.23
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
(3Z)-3-methoxyhexa-3,5-dien-2-one;propane
CID 144684932
(2E,4E)-4-methoxy-N,N-dimethylhepta-2,4,6-trien-3-amine
CID 144795930
(2Z,4E)-4-methoxyhepta-2,4,6-trien-1-ol
CID 89344777
(3E,5Z)-5-methoxy-4-propan-2-ylhepta-1,3,5-triene
CID 126634449
(3Z,5E)-5-methoxy-4-(2-methylbutan-2-yl)hepta-1,3,5-triene
CID 178057179
N-[(3E,5E)-5-methoxyhepta-1,3,5-trien-4-yl]methanimine
CID 145152774
butane;(3E)-4-methoxypenta-1,3-diene
CID 142879851
N-(4-methoxy-2-methyl-3-methylidenehepta-1,4,6-trienyl)ethanimidoyl chloride
CID 123361427
(3E,5Z)-4-ethoxy-5-propan-2-ylhepta-1,3,5-triene
CID 144527546
[(1Z)-1-methoxybuta-1,3-dienyl]-dimethylsilane
CID 173400885

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-3,4-dimethoxyhepta-2,4,6-trien-1-ol?
The IUPAC name of (2E,4E)-3,4-dimethoxyhepta-2,4,6-trien-1-ol (CID 145301395) is (2E,4E)-3,4-dimethoxyhepta-2,4,6-trien-1-ol.
What is the SMILES notation for (2E,4E)-3,4-dimethoxyhepta-2,4,6-trien-1-ol?
The canonical SMILES for (2E,4E)-3,4-dimethoxyhepta-2,4,6-trien-1-ol is C=C/C=C(OC)\C(=C/CO)OC.
What is the InChIKey of (2E,4E)-3,4-dimethoxyhepta-2,4,6-trien-1-ol?
The InChIKey is PMYCNJWUMZCXAN-XVYDYJIPSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-5-8(11-2)9(12-3)6-7-10/h4-6,10H,1,7H2,2-3H3/b8-5+,9-6+.
What are the key properties of (2E,4E)-3,4-dimethoxyhepta-2,4,6-trien-1-ol?
(2E,4E)-3,4-dimethoxyhepta-2,4,6-trien-1-ol has a molecular weight of 170.21 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-3,4-dimethoxyhepta-2,4,6-trien-1-ol is sourced from PubChem (CID 145301395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).