(3E)-4-methoxy-5-methylidenehepta-1,3-diene

C9H14O — CID 169163685

IUPAC(3E)-4-methoxy-5-methylidenehepta-1,3-diene
SMILESC=C/C=C(/OC)C(=C)CC
InChIInChI=1S/C9H14O/c1-5-7-9(10-4)8(3)6-2/h5,7H,1,3,6H2,2,4H3/b9-7+
InChIKeyNCKYYWODELDHSI-VQHVLOKHSA-N
MW138.21 g/mol
LogP2.67
Rot. Bonds4

About (3E)-4-methoxy-5-methylidenehepta-1,3-diene

(3E)-4-methoxy-5-methylidenehepta-1,3-diene (PubChem CID 169163685) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is (3E)-4-methoxy-5-methylidenehepta-1,3-diene.

Molecular Properties

Compound Name(3E)-4-methoxy-5-methylidenehepta-1,3-diene
PubChem CID169163685
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name(3E)-4-methoxy-5-methylidenehepta-1,3-diene
SMILESC=C/C=C(/OC)C(=C)CC
InChIInChI=1S/C9H14O/c1-5-7-9(10-4)8(3)6-2/h5,7H,1,3,6H2,2,4H3/b9-7+
InChIKeyNCKYYWODELDHSI-VQHVLOKHSA-N
XLogP2.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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
2,4-dimethoxy-5-methylidenehepta-1,3-diene
CID 123258138
(3Z)-3-methoxyhexa-3,5-dien-2-one;propane
CID 144684932
(2E,4E)-3,4-dimethoxyhepta-2,4,6-trien-1-ol
CID 145301395
(2E,4E)-4-methoxy-N,N-dimethylhepta-2,4,6-trien-3-amine
CID 144795930
(3Z,5E)-5-methoxy-4-(2-methylbutan-2-yl)hepta-1,3,5-triene
CID 178057179
2-but-1-en-2-ylpenta-2,4-dienenitrile
CID 123756126
(2E)-2-but-1-en-2-ylpenta-2,4-dienenitrile
CID 144768753
butane;(3E)-4-methoxypenta-1,3-diene
CID 142879851
(3E)-7-methyl-5-methylidene-4-propan-2-yloxyocta-1,3,7-triene
CID 162765333
hydron;methyl 2-methylidenebutanoate
CID 174760127
3,3-difluoro-2-methoxypent-1-ene
CID 143721934

Frequently Asked Questions

What is the IUPAC name of (3E)-4-methoxy-5-methylidenehepta-1,3-diene?
The IUPAC name of (3E)-4-methoxy-5-methylidenehepta-1,3-diene (CID 169163685) is (3E)-4-methoxy-5-methylidenehepta-1,3-diene.
What is the SMILES notation for (3E)-4-methoxy-5-methylidenehepta-1,3-diene?
The canonical SMILES for (3E)-4-methoxy-5-methylidenehepta-1,3-diene is C=C/C=C(/OC)C(=C)CC.
What is the InChIKey of (3E)-4-methoxy-5-methylidenehepta-1,3-diene?
The InChIKey is NCKYYWODELDHSI-VQHVLOKHSA-N. The full InChI is InChI=1S/C9H14O/c1-5-7-9(10-4)8(3)6-2/h5,7H,1,3,6H2,2,4H3/b9-7+.
What are the key properties of (3E)-4-methoxy-5-methylidenehepta-1,3-diene?
(3E)-4-methoxy-5-methylidenehepta-1,3-diene has a molecular weight of 138.21 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-methoxy-5-methylidenehepta-1,3-diene is sourced from PubChem (CID 169163685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).