(2E,4Z)-2-(hydroxymethyl)-6-methoxy-4-methylhepta-2,4,6-trienal

C10H14O3 — CID 88884719

IUPAC(2E,4Z)-2-(hydroxymethyl)-6-methoxy-4-methylhepta-2,4,6-trienal
SMILESC=C(/C=C(C)\C=C(\C=O)CO)OC
InChIInChI=1S/C10H14O3/c1-8(4-9(2)13-3)5-10(6-11)7-12/h4-6,12H,2,7H2,1,3H3/b8-4-,10-5-
InChIKeyOEDUONPOMFQBDT-AKVKBJFPSA-N
MW182.22 g/mol
LogP1.21
Rot. Bonds5

About (2E,4Z)-2-(hydroxymethyl)-6-methoxy-4-methylhepta-2,4,6-trienal

(2E,4Z)-2-(hydroxymethyl)-6-methoxy-4-methylhepta-2,4,6-trienal (PubChem CID 88884719) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (2E,4Z)-2-(hydroxymethyl)-6-methoxy-4-methylhepta-2,4,6-trienal.

Molecular Properties

Compound Name(2E,4Z)-2-(hydroxymethyl)-6-methoxy-4-methylhepta-2,4,6-trienal
PubChem CID88884719
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(2E,4Z)-2-(hydroxymethyl)-6-methoxy-4-methylhepta-2,4,6-trienal
SMILESC=C(/C=C(C)\C=C(\C=O)CO)OC
InChIInChI=1S/C10H14O3/c1-8(4-9(2)13-3)5-10(6-11)7-12/h4-6,12H,2,7H2,1,3H3/b8-4-,10-5-
InChIKeyOEDUONPOMFQBDT-AKVKBJFPSA-N
XLogP1.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-2-methylpenta-2,4-dienal
CID 123705990
6-methoxy-N,N,4-trimethylhepta-2,4,6-trien-2-amine
CID 123158046
2,4-dimethoxypenta-1,3-diene
CID 90861204
N-[(2Z)-4-methoxypenta-2,4-dien-2-yl]methanimine
CID 156714992
2-(hydroxymethyl)but-2-enal
CID 54024247
(3E,7E)-7-fluoro-2-methoxy-4-(methoxymethyl)-9-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraene;2-methylprop-2-enal
CID 145122260
(3Z)-2-methoxy-4-(1-methoxyethenyl)hepta-1,3-diene
CID 142585808
ethanol;2-methylprop-2-enal
CID 88639201
1-[(2E,4Z)-6-methoxy-4-methylhepta-2,4,6-trien-2-yl]-3-methylcyclohexane
CID 143703955
2,4-dimethoxy-5-methylidenehepta-1,3-diene
CID 123258138
methyl (E)-3-methyl-4-oxobut-2-enoate
CID 10953519
(3Z,5E)-2-methoxy-5-methylhepta-1,3,5-triene
CID 142113111

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-2-(hydroxymethyl)-6-methoxy-4-methylhepta-2,4,6-trienal?
The IUPAC name of (2E,4Z)-2-(hydroxymethyl)-6-methoxy-4-methylhepta-2,4,6-trienal (CID 88884719) is (2E,4Z)-2-(hydroxymethyl)-6-methoxy-4-methylhepta-2,4,6-trienal.
What is the SMILES notation for (2E,4Z)-2-(hydroxymethyl)-6-methoxy-4-methylhepta-2,4,6-trienal?
The canonical SMILES for (2E,4Z)-2-(hydroxymethyl)-6-methoxy-4-methylhepta-2,4,6-trienal is C=C(/C=C(C)\C=C(\C=O)CO)OC.
What is the InChIKey of (2E,4Z)-2-(hydroxymethyl)-6-methoxy-4-methylhepta-2,4,6-trienal?
The InChIKey is OEDUONPOMFQBDT-AKVKBJFPSA-N. The full InChI is InChI=1S/C10H14O3/c1-8(4-9(2)13-3)5-10(6-11)7-12/h4-6,12H,2,7H2,1,3H3/b8-4-,10-5-.
What are the key properties of (2E,4Z)-2-(hydroxymethyl)-6-methoxy-4-methylhepta-2,4,6-trienal?
(2E,4Z)-2-(hydroxymethyl)-6-methoxy-4-methylhepta-2,4,6-trienal has a molecular weight of 182.22 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-2-(hydroxymethyl)-6-methoxy-4-methylhepta-2,4,6-trienal is sourced from PubChem (CID 88884719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).