2,4-dimethylhepta-1,4,5-triene

C9H14 — CID 123977056

IUPAC2,4-dimethylhepta-1,4,5-triene
SMILESC=C(C)CC(C)=C=CC
InChIInChI=1S/C9H14/c1-5-6-9(4)7-8(2)3/h5H,2,7H2,1,3-4H3
InChIKeyRJLADGHYJDEZNA-UHFFFAOYSA-N
MW122.21 g/mol
LogP3.07
Rot. Bonds2

About 2,4-dimethylhepta-1,4,5-triene

2,4-dimethylhepta-1,4,5-triene (PubChem CID 123977056) has the molecular formula C9H14 and a molecular weight of 122.21 g/mol. Its IUPAC name is 2,4-dimethylhepta-1,4,5-triene.

Molecular Properties

Compound Name2,4-dimethylhepta-1,4,5-triene
PubChem CID123977056
Molecular FormulaC9H14
Molecular Weight122.21 g/mol
Exact Mass122.11
IUPAC Name2,4-dimethylhepta-1,4,5-triene
SMILESC=C(C)CC(C)=C=CC
InChIInChI=1S/C9H14/c1-5-6-9(4)7-8(2)3/h5H,2,7H2,1,3-4H3
InChIKeyRJLADGHYJDEZNA-UHFFFAOYSA-N
XLogP3.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.21
LogP ≤ 53.07
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

(E)-but-2-ene;2-methylbut-1-ene
CID 160732245
but-2-ene;2-methylbut-1-ene
CID 160732246
(1Z,3Z)-3-ethylidene-N,5-dimethylhexa-1,5-dien-1-amine
CID 134476400
4-ethylhexa-2,3-diene
CID 57110962
2-methylbut-2-ene;prop-1-ene-2-thiol
CID 156752035
4-ethenyl-5-methylhepta-2,3,5-triene
CID 123352008
buta-1,2-diene;ethane;methane;2-methylbut-1-ene;2-methylpropane;propane
CID 143721190
3-ethenylhexa-3,4-dienoic acid
CID 89179063
2,5-dimethylhexa-1,5-dien-3-one
CID 20789946
(4E)-2-methylhexa-1,4-diene
CID 5367524
6-ethyl-2-methyl-4-methylidenenona-1,5,7-triene
CID 123708216
(2E)-5-methyl-3-(trifluoromethyl)hexa-2,5-dien-1-amine
CID 163641398

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylhepta-1,4,5-triene?
The IUPAC name of 2,4-dimethylhepta-1,4,5-triene (CID 123977056) is 2,4-dimethylhepta-1,4,5-triene.
What is the SMILES notation for 2,4-dimethylhepta-1,4,5-triene?
The canonical SMILES for 2,4-dimethylhepta-1,4,5-triene is C=C(C)CC(C)=C=CC.
What is the InChIKey of 2,4-dimethylhepta-1,4,5-triene?
The InChIKey is RJLADGHYJDEZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14/c1-5-6-9(4)7-8(2)3/h5H,2,7H2,1,3-4H3.
What are the key properties of 2,4-dimethylhepta-1,4,5-triene?
2,4-dimethylhepta-1,4,5-triene has a molecular weight of 122.21 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylhepta-1,4,5-triene is sourced from PubChem (CID 123977056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).