(3Z,5E)-5-methoxy-2-methylidenehepta-3,5-dienal

C9H12O2 — CID 88558378

IUPAC(3Z,5E)-5-methoxy-2-methylidenehepta-3,5-dienal
SMILESC=C(C=O)/C=C\C(=C/C)OC
InChIInChI=1S/C9H12O2/c1-4-9(11-3)6-5-8(2)7-10/h4-7H,2H2,1,3H3/b6-5-,9-4+
InChIKeySPVXJGYDZBRBRG-CXBDEZGUSA-N
MW152.19 g/mol
LogP1.85
Rot. Bonds4

About (3Z,5E)-5-methoxy-2-methylidenehepta-3,5-dienal

(3Z,5E)-5-methoxy-2-methylidenehepta-3,5-dienal (PubChem CID 88558378) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (3Z,5E)-5-methoxy-2-methylidenehepta-3,5-dienal.

Molecular Properties

Compound Name(3Z,5E)-5-methoxy-2-methylidenehepta-3,5-dienal
PubChem CID88558378
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(3Z,5E)-5-methoxy-2-methylidenehepta-3,5-dienal
SMILESC=C(C=O)/C=C\C(=C/C)OC
InChIInChI=1S/C9H12O2/c1-4-9(11-3)6-5-8(2)7-10/h4-7H,2H2,1,3H3/b6-5-,9-4+
InChIKeySPVXJGYDZBRBRG-CXBDEZGUSA-N
XLogP1.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-5-methoxy-2-methylidenehepta-3,5-dienal?
The IUPAC name of (3Z,5E)-5-methoxy-2-methylidenehepta-3,5-dienal (CID 88558378) is (3Z,5E)-5-methoxy-2-methylidenehepta-3,5-dienal.
What is the SMILES notation for (3Z,5E)-5-methoxy-2-methylidenehepta-3,5-dienal?
The canonical SMILES for (3Z,5E)-5-methoxy-2-methylidenehepta-3,5-dienal is C=C(C=O)/C=C\C(=C/C)OC.
What is the InChIKey of (3Z,5E)-5-methoxy-2-methylidenehepta-3,5-dienal?
The InChIKey is SPVXJGYDZBRBRG-CXBDEZGUSA-N. The full InChI is InChI=1S/C9H12O2/c1-4-9(11-3)6-5-8(2)7-10/h4-7H,2H2,1,3H3/b6-5-,9-4+.
What are the key properties of (3Z,5E)-5-methoxy-2-methylidenehepta-3,5-dienal?
(3Z,5E)-5-methoxy-2-methylidenehepta-3,5-dienal has a molecular weight of 152.19 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-5-methoxy-2-methylidenehepta-3,5-dienal is sourced from PubChem (CID 88558378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).