3,4,5-trimethylhepta-1,4-diene

C10H18 — CID 91009092

IUPAC3,4,5-trimethylhepta-1,4-diene
SMILESC=CC(C)C(C)=C(C)CC
InChIInChI=1S/C10H18/c1-6-8(3)10(5)9(4)7-2/h6,8H,1,7H2,2-5H3
InChIKeyVWOCRSDQSDBHBM-UHFFFAOYSA-N
MW138.25 g/mol
LogP3.55
Rot. Bonds3

About 3,4,5-trimethylhepta-1,4-diene

3,4,5-trimethylhepta-1,4-diene (PubChem CID 91009092) has the molecular formula C10H18 and a molecular weight of 138.25 g/mol. Its IUPAC name is 3,4,5-trimethylhepta-1,4-diene.

Molecular Properties

Compound Name3,4,5-trimethylhepta-1,4-diene
PubChem CID91009092
Molecular FormulaC10H18
Molecular Weight138.25 g/mol
Exact Mass138.14
IUPAC Name3,4,5-trimethylhepta-1,4-diene
SMILESC=CC(C)C(C)=C(C)CC
InChIInChI=1S/C10H18/c1-6-8(3)10(5)9(4)7-2/h6,8H,1,7H2,2-5H3
InChIKeyVWOCRSDQSDBHBM-UHFFFAOYSA-N
XLogP3.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.25
LogP ≤ 53.55
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

2-methoxy-3,4-dimethylhex-3-ene
CID 123765053
2,4-dimethyl-3-propan-2-ylhexa-1,3-diene
CID 123298352
3,5-diethyl-4-methylhepta-1,4-diene
CID 145063938
3,4,6-trimethylhepta-1,4-diene
CID 123908234
(3Z,5Z)-N-but-3-en-2-yl-3-methylocta-3,5,7-trien-4-amine;prop-1-ene
CID 144820651
(3E)-3-ethyl-4-methylhexa-1,3-diene;methane;propane
CID 143938090
5-ethyl-3,6-dimethylhepta-1,4-diene
CID 123520115
3,6-dimethylhept-1-en-4-one
CID 10374543
ethene;(3E)-3-ethenyl-2,4-dimethylhexa-1,3-diene
CID 163367523
4,4-diethyl-5-methylhept-6-en-3-one
CID 71349087
(2R,3S,4R)-2-chloro-4-ethenyl-3-methyl-5-methylideneheptane
CID 174077915
(5E)-5-[(E)-1,1-difluoro-2-methylpent-2-en-3-yl]-3-methyldeca-1,5-dien-4-one
CID 135178821

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethylhepta-1,4-diene?
The IUPAC name of 3,4,5-trimethylhepta-1,4-diene (CID 91009092) is 3,4,5-trimethylhepta-1,4-diene.
What is the SMILES notation for 3,4,5-trimethylhepta-1,4-diene?
The canonical SMILES for 3,4,5-trimethylhepta-1,4-diene is C=CC(C)C(C)=C(C)CC.
What is the InChIKey of 3,4,5-trimethylhepta-1,4-diene?
The InChIKey is VWOCRSDQSDBHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18/c1-6-8(3)10(5)9(4)7-2/h6,8H,1,7H2,2-5H3.
What are the key properties of 3,4,5-trimethylhepta-1,4-diene?
3,4,5-trimethylhepta-1,4-diene has a molecular weight of 138.25 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethylhepta-1,4-diene is sourced from PubChem (CID 91009092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).