(E)-4-methoxy-6-methyl-2-prop-1-en-2-ylhept-2-enal

C12H20O2 — CID 10488132

IUPAC(E)-4-methoxy-6-methyl-2-prop-1-en-2-ylhept-2-enal
SMILESC=C(C)/C(C=O)=C\C(CC(C)C)OC
InChIInChI=1S/C12H20O2/c1-9(2)6-12(14-5)7-11(8-13)10(3)4/h7-9,12H,3,6H2,1-2,4-5H3/b11-7-
InChIKeySMVDCIGZVNEPSW-XFFZJAGNSA-N
MW196.29 g/mol
LogP2.75
Rot. Bonds6

About (E)-4-methoxy-6-methyl-2-prop-1-en-2-ylhept-2-enal

(E)-4-methoxy-6-methyl-2-prop-1-en-2-ylhept-2-enal (PubChem CID 10488132) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (E)-4-methoxy-6-methyl-2-prop-1-en-2-ylhept-2-enal.

Molecular Properties

Compound Name(E)-4-methoxy-6-methyl-2-prop-1-en-2-ylhept-2-enal
PubChem CID10488132
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(E)-4-methoxy-6-methyl-2-prop-1-en-2-ylhept-2-enal
SMILESC=C(C)/C(C=O)=C\C(CC(C)C)OC
InChIInChI=1S/C12H20O2/c1-9(2)6-12(14-5)7-11(8-13)10(3)4/h7-9,12H,3,6H2,1-2,4-5H3/b11-7-
InChIKeySMVDCIGZVNEPSW-XFFZJAGNSA-N
XLogP2.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (E)-4-methoxy-6-methyl-2-prop-1-en-2-ylhept-2-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-4-methoxy-6-methyl-2-prop-1-en-2-ylhept-2-enal?
The IUPAC name of (E)-4-methoxy-6-methyl-2-prop-1-en-2-ylhept-2-enal (CID 10488132) is (E)-4-methoxy-6-methyl-2-prop-1-en-2-ylhept-2-enal.
What is the SMILES notation for (E)-4-methoxy-6-methyl-2-prop-1-en-2-ylhept-2-enal?
The canonical SMILES for (E)-4-methoxy-6-methyl-2-prop-1-en-2-ylhept-2-enal is C=C(C)/C(C=O)=C\C(CC(C)C)OC.
What is the InChIKey of (E)-4-methoxy-6-methyl-2-prop-1-en-2-ylhept-2-enal?
The InChIKey is SMVDCIGZVNEPSW-XFFZJAGNSA-N. The full InChI is InChI=1S/C12H20O2/c1-9(2)6-12(14-5)7-11(8-13)10(3)4/h7-9,12H,3,6H2,1-2,4-5H3/b11-7-.
What are the key properties of (E)-4-methoxy-6-methyl-2-prop-1-en-2-ylhept-2-enal?
(E)-4-methoxy-6-methyl-2-prop-1-en-2-ylhept-2-enal has a molecular weight of 196.29 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methoxy-6-methyl-2-prop-1-en-2-ylhept-2-enal is sourced from PubChem (CID 10488132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).