3-methylocta-1,4-diene

C9H16 — CID 123442447

IUPAC3-methylocta-1,4-diene
SMILESC=CC(C)C=CCCC
InChIInChI=1S/C9H16/c1-4-6-7-8-9(3)5-2/h5,7-9H,2,4,6H2,1,3H3
InChIKeyGBGBHBSIUKZIDJ-UHFFFAOYSA-N
MW124.23 g/mol
LogP3.16
Rot. Bonds4

About 3-methylocta-1,4-diene

3-methylocta-1,4-diene (PubChem CID 123442447) has the molecular formula C9H16 and a molecular weight of 124.23 g/mol. Its IUPAC name is 3-methylocta-1,4-diene.

Molecular Properties

Compound Name3-methylocta-1,4-diene
PubChem CID123442447
Molecular FormulaC9H16
Molecular Weight124.23 g/mol
Exact Mass124.13
IUPAC Name3-methylocta-1,4-diene
SMILESC=CC(C)C=CCCC
InChIInChI=1S/C9H16/c1-4-6-7-8-9(3)5-2/h5,7-9H,2,4,6H2,1,3H3
InChIKeyGBGBHBSIUKZIDJ-UHFFFAOYSA-N
XLogP3.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.23
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethylnona-1,5-diene
CID 57098033
9-methylundeca-1,3,7,10-tetraene
CID 154197788
(E,2S)-2-methylhept-3-enal
CID 124565519
(2Z,5Z)-4-methylnona-2,5-diene
CID 144517565
(E)-2-ethenoxyhept-3-ene
CID 102248112
(E)-2,3-dimethyloct-4-ene
CID 173368392
(6R)-6-methylnon-4-ene
CID 175484589
(5Z)-3-methylnona-1,5-diene
CID 145064168
2,6-dimethylocta-1,4,7-triene
CID 71437037
acetic acid;11-methyltrideca-9,12-dien-1-ol
CID 71404204
(5E)-nona-1,5-dien-4-ol
CID 10931514
(4E,8E)-3,7-dimethyldeca-1,4,8-triene
CID 22679021

Frequently Asked Questions

What is the IUPAC name of 3-methylocta-1,4-diene?
The IUPAC name of 3-methylocta-1,4-diene (CID 123442447) is 3-methylocta-1,4-diene.
What is the SMILES notation for 3-methylocta-1,4-diene?
The canonical SMILES for 3-methylocta-1,4-diene is C=CC(C)C=CCCC.
What is the InChIKey of 3-methylocta-1,4-diene?
The InChIKey is GBGBHBSIUKZIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16/c1-4-6-7-8-9(3)5-2/h5,7-9H,2,4,6H2,1,3H3.
What are the key properties of 3-methylocta-1,4-diene?
3-methylocta-1,4-diene has a molecular weight of 124.23 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylocta-1,4-diene is sourced from PubChem (CID 123442447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).