(3E,4Z)-3-ethylidene-2-methoxyhepta-4,6-dienal

C10H14O2 — CID 131969420

IUPAC(3E,4Z)-3-ethylidene-2-methoxyhepta-4,6-dienal
SMILESC=C/C=C\C(=C/C)C(C=O)OC
InChIInChI=1S/C10H14O2/c1-4-6-7-9(5-2)10(8-11)12-3/h4-8,10H,1H2,2-3H3/b7-6-,9-5+
InChIKeyCIXYBEFZHCQCEE-QRLJIZSYSA-N
MW166.22 g/mol
LogP1.89
Rot. Bonds5

About (3E,4Z)-3-ethylidene-2-methoxyhepta-4,6-dienal

(3E,4Z)-3-ethylidene-2-methoxyhepta-4,6-dienal (PubChem CID 131969420) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (3E,4Z)-3-ethylidene-2-methoxyhepta-4,6-dienal.

Molecular Properties

Compound Name(3E,4Z)-3-ethylidene-2-methoxyhepta-4,6-dienal
PubChem CID131969420
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(3E,4Z)-3-ethylidene-2-methoxyhepta-4,6-dienal
SMILESC=C/C=C\C(=C/C)C(C=O)OC
InChIInChI=1S/C10H14O2/c1-4-6-7-9(5-2)10(8-11)12-3/h4-8,10H,1H2,2-3H3/b7-6-,9-5+
InChIKeyCIXYBEFZHCQCEE-QRLJIZSYSA-N
XLogP1.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,4Z)-3-ethylidene-2-methoxyhepta-4,6-dienal?
The IUPAC name of (3E,4Z)-3-ethylidene-2-methoxyhepta-4,6-dienal (CID 131969420) is (3E,4Z)-3-ethylidene-2-methoxyhepta-4,6-dienal.
What is the SMILES notation for (3E,4Z)-3-ethylidene-2-methoxyhepta-4,6-dienal?
The canonical SMILES for (3E,4Z)-3-ethylidene-2-methoxyhepta-4,6-dienal is C=C/C=C\C(=C/C)C(C=O)OC.
What is the InChIKey of (3E,4Z)-3-ethylidene-2-methoxyhepta-4,6-dienal?
The InChIKey is CIXYBEFZHCQCEE-QRLJIZSYSA-N. The full InChI is InChI=1S/C10H14O2/c1-4-6-7-9(5-2)10(8-11)12-3/h4-8,10H,1H2,2-3H3/b7-6-,9-5+.
What are the key properties of (3E,4Z)-3-ethylidene-2-methoxyhepta-4,6-dienal?
(3E,4Z)-3-ethylidene-2-methoxyhepta-4,6-dienal has a molecular weight of 166.22 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4Z)-3-ethylidene-2-methoxyhepta-4,6-dienal is sourced from PubChem (CID 131969420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).