3-methoxyhepta-1,6-diene

C8H14O — CID 87414233

IUPAC3-methoxyhepta-1,6-diene
SMILESC=CCCC(C=C)OC
InChIInChI=1S/C8H14O/c1-4-6-7-8(5-2)9-3/h4-5,8H,1-2,6-7H2,3H3
InChIKeyNRMDMKZVSGDRBS-UHFFFAOYSA-N
MW126.20 g/mol
LogP2.15
Rot. Bonds5

About 3-methoxyhepta-1,6-diene

3-methoxyhepta-1,6-diene (PubChem CID 87414233) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is 3-methoxyhepta-1,6-diene.

Molecular Properties

Compound Name3-methoxyhepta-1,6-diene
PubChem CID87414233
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name3-methoxyhepta-1,6-diene
SMILESC=CCCC(C=C)OC
InChIInChI=1S/C8H14O/c1-4-6-7-8(5-2)9-3/h4-5,8H,1-2,6-7H2,3H3
InChIKeyNRMDMKZVSGDRBS-UHFFFAOYSA-N
XLogP2.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-methoxyhepta-1,6-diene with MolForge

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

Launch Full Analysis

Related Compounds

2-Ethenyl-3,4-dihydro-2H-pyran
CID 12734638
3-Methoxyhept-1-ene
CID 551180
1-Butene, 3-butoxy-
CID 543705
3-Methoxy-1,7-octadiene
CID 551173
1-Pentene, 3-methoxy-
CID 551178
3-Methoxy-1-butene
CID 551191
3-Methoxyhex-1-ene
CID 551378
3-But-3-en-2-yloxybut-1-ene
CID 14533157
3-Methoxyoct-1-ene
CID 20320211
3-Ethenoxyhept-1-ene
CID 12734624
1,4-Pentadiene, 2,4-dimethyl-3-(2-propenyloxy)-
CID 11159420
3-Ethenoxypent-1-ene
CID 12140152

Frequently Asked Questions

What is the IUPAC name of 3-methoxyhepta-1,6-diene?
The IUPAC name of 3-methoxyhepta-1,6-diene (CID 87414233) is 3-methoxyhepta-1,6-diene.
What is the SMILES notation for 3-methoxyhepta-1,6-diene?
The canonical SMILES for 3-methoxyhepta-1,6-diene is C=CCCC(C=C)OC.
What is the InChIKey of 3-methoxyhepta-1,6-diene?
The InChIKey is NRMDMKZVSGDRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O/c1-4-6-7-8(5-2)9-3/h4-5,8H,1-2,6-7H2,3H3.
What are the key properties of 3-methoxyhepta-1,6-diene?
3-methoxyhepta-1,6-diene has a molecular weight of 126.20 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxyhepta-1,6-diene is sourced from PubChem (CID 87414233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).