4-(2-methylpropyl)nona-1,2,4-triene

C13H22 — CID 123326067

IUPAC4-(2-methylpropyl)nona-1,2,4-triene
SMILESC=C=CC(=CCCCC)CC(C)C
InChIInChI=1S/C13H22/c1-5-7-8-10-13(9-6-2)11-12(3)4/h9-10,12H,2,5,7-8,11H2,1,3-4H3
InChIKeyGRAYSTQFUCYWAL-UHFFFAOYSA-N
MW178.32 g/mol
LogP4.49
Rot. Bonds6

About 4-(2-methylpropyl)nona-1,2,4-triene

4-(2-methylpropyl)nona-1,2,4-triene (PubChem CID 123326067) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is 4-(2-methylpropyl)nona-1,2,4-triene.

Molecular Properties

Compound Name4-(2-methylpropyl)nona-1,2,4-triene
PubChem CID123326067
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Name4-(2-methylpropyl)nona-1,2,4-triene
SMILESC=C=CC(=CCCCC)CC(C)C
InChIInChI=1S/C13H22/c1-5-7-8-10-13(9-6-2)11-12(3)4/h9-10,12H,2,5,7-8,11H2,1,3-4H3
InChIKeyGRAYSTQFUCYWAL-UHFFFAOYSA-N
XLogP4.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-8-methylnona-1,2,4-triene
CID 123826807
2-(2-hydroxypropyl)hept-2-enoic acid
CID 87793618
octa-1,2-dien-4-one
CID 11194330
2,4-dimethyl-5-(2-methylpropyl)dodec-5-ene
CID 54471611
2,4,5-trimethyldec-5-ene
CID 123184332
deca-1,5-diene-3,4-diol
CID 130238346
(E,3R)-5-iodo-2-methylhexadec-5-en-3-ol
CID 101378954
(E)-2,4-dichlorodec-4-ene
CID 23264631
2,3,4-trimethyldeca-1,4-diene
CID 123573024
2-(2-methylpentyl)oct-2-enal
CID 54262273
(Z)-5-[(E)-prop-1-enyl]dec-5-ene
CID 102402964
(E,3S)-2-methyl-4-(3-methylbut-2-en-2-yl)non-4-en-3-ol
CID 134999727

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)nona-1,2,4-triene?
The IUPAC name of 4-(2-methylpropyl)nona-1,2,4-triene (CID 123326067) is 4-(2-methylpropyl)nona-1,2,4-triene.
What is the SMILES notation for 4-(2-methylpropyl)nona-1,2,4-triene?
The canonical SMILES for 4-(2-methylpropyl)nona-1,2,4-triene is C=C=CC(=CCCCC)CC(C)C.
What is the InChIKey of 4-(2-methylpropyl)nona-1,2,4-triene?
The InChIKey is GRAYSTQFUCYWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22/c1-5-7-8-10-13(9-6-2)11-12(3)4/h9-10,12H,2,5,7-8,11H2,1,3-4H3.
What are the key properties of 4-(2-methylpropyl)nona-1,2,4-triene?
4-(2-methylpropyl)nona-1,2,4-triene has a molecular weight of 178.32 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)nona-1,2,4-triene is sourced from PubChem (CID 123326067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).