3,5-diethyl-4-methylhepta-1,4-diene

C12H22 — CID 145063938

IUPAC3,5-diethyl-4-methylhepta-1,4-diene
SMILESC=CC(CC)C(C)=C(CC)CC
InChIInChI=1S/C12H22/c1-6-11(7-2)10(5)12(8-3)9-4/h6,11H,1,7-9H2,2-5H3
InChIKeyNLRFLPMKYFYXSX-UHFFFAOYSA-N
MW166.31 g/mol
LogP4.34
Rot. Bonds5

About 3,5-diethyl-4-methylhepta-1,4-diene

3,5-diethyl-4-methylhepta-1,4-diene (PubChem CID 145063938) has the molecular formula C12H22 and a molecular weight of 166.31 g/mol. Its IUPAC name is 3,5-diethyl-4-methylhepta-1,4-diene.

Molecular Properties

Compound Name3,5-diethyl-4-methylhepta-1,4-diene
PubChem CID145063938
Molecular FormulaC12H22
Molecular Weight166.31 g/mol
Exact Mass166.17
IUPAC Name3,5-diethyl-4-methylhepta-1,4-diene
SMILESC=CC(CC)C(C)=C(CC)CC
InChIInChI=1S/C12H22/c1-6-11(7-2)10(5)12(8-3)9-4/h6,11H,1,7-9H2,2-5H3
InChIKeyNLRFLPMKYFYXSX-UHFFFAOYSA-N
XLogP4.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.31
LogP ≤ 54.34
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

4-ethylhex-5-en-3-one
CID 130029751
(4E)-4-ethenyl-3-ethylhexa-1,4-diene
CID 123978588
3-ethenylhex-5-en-2-one
CID 529432
3,4,5-trimethylhepta-1,4-diene
CID 91009092
propan-2-yl (2R)-2-ethylbut-3-enoate
CID 101242272
(1E)-2-tert-butyl-3-ethyl-N-methylpenta-1,4-dien-1-amine
CID 134338397
5,10-diethyl-2-methyl-6-(3-methylbut-3-enyl)dodeca-1,5,11-triene
CID 173442657
(3E,5E)-6,7-bis(ethenyl)-3-methyldeca-1,3,5,9-tetraene
CID 142289547
4,5,7-trimethyl-7-pent-1-en-2-yl-6-pent-1-en-3-yldodeca-1,5,8-triene
CID 140976795
(4R)-5-methylidenehept-1-en-4-ol
CID 130622308
hex-5-en-3-ol
CID 158321330
(3S)-hex-5-en-3-ol
CID 10749148

Frequently Asked Questions

What is the IUPAC name of 3,5-diethyl-4-methylhepta-1,4-diene?
The IUPAC name of 3,5-diethyl-4-methylhepta-1,4-diene (CID 145063938) is 3,5-diethyl-4-methylhepta-1,4-diene.
What is the SMILES notation for 3,5-diethyl-4-methylhepta-1,4-diene?
The canonical SMILES for 3,5-diethyl-4-methylhepta-1,4-diene is C=CC(CC)C(C)=C(CC)CC.
What is the InChIKey of 3,5-diethyl-4-methylhepta-1,4-diene?
The InChIKey is NLRFLPMKYFYXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22/c1-6-11(7-2)10(5)12(8-3)9-4/h6,11H,1,7-9H2,2-5H3.
What are the key properties of 3,5-diethyl-4-methylhepta-1,4-diene?
3,5-diethyl-4-methylhepta-1,4-diene has a molecular weight of 166.31 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethyl-4-methylhepta-1,4-diene is sourced from PubChem (CID 145063938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).