2,5-dimethyl-5-propylocta-1,3,7-triene

C13H22 — CID 123969278

IUPAC2,5-dimethyl-5-propylocta-1,3,7-triene
SMILESC=CCC(C)(C=CC(=C)C)CCC
InChIInChI=1S/C13H22/c1-6-9-13(5,10-7-2)11-8-12(3)4/h6,8,11H,1,3,7,9-10H2,2,4-5H3
InChIKeySJJRHTGIKXCJNG-UHFFFAOYSA-N
MW178.32 g/mol
LogP4.50
Rot. Bonds6

About 2,5-dimethyl-5-propylocta-1,3,7-triene

2,5-dimethyl-5-propylocta-1,3,7-triene (PubChem CID 123969278) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is 2,5-dimethyl-5-propylocta-1,3,7-triene.

Molecular Properties

Compound Name2,5-dimethyl-5-propylocta-1,3,7-triene
PubChem CID123969278
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Name2,5-dimethyl-5-propylocta-1,3,7-triene
SMILESC=CCC(C)(C=CC(=C)C)CCC
InChIInChI=1S/C13H22/c1-6-9-13(5,10-7-2)11-8-12(3)4/h6,8,11H,1,3,7,9-10H2,2,4-5H3
InChIKeySJJRHTGIKXCJNG-UHFFFAOYSA-N
XLogP4.50
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 ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-4-propylhept-1-ene
CID 139926982
butane;but-1-ene;2-methylprop-1-ene
CID 158176864
(3S)-3-ethyl-3-methylhex-1-ene;propane-2,2-diol
CID 155705363
(3E,5Z)-2,5-dimethylhepta-1,3,5-triene;3,3-dimethylhexane;ethane
CID 171811012
(3Z)-2-methyl-5-(2-methylpentan-2-yloxymethyl)hexa-1,3,5-triene
CID 144864848
(4R,7S)-4,7-dimethyldeca-1,9-diene-4,7-diol
CID 92533073
(3E)-2,5-dimethylhexa-3,5-dien-2-ol
CID 12625790
(4E)-3,3,6-trimethylhepta-4,6-dienal
CID 131248754
(3Z)-2,5-dimethylhexa-1,3,5-triene;ethane;propane
CID 144971150
(4S)-4-propan-2-ylhept-1-en-4-ol
CID 59911380
4-methyl-4-propylhept-2-ene
CID 123389519
2,4,4-trimethylhepta-1,6-diene
CID 15205594

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-5-propylocta-1,3,7-triene?
The IUPAC name of 2,5-dimethyl-5-propylocta-1,3,7-triene (CID 123969278) is 2,5-dimethyl-5-propylocta-1,3,7-triene.
What is the SMILES notation for 2,5-dimethyl-5-propylocta-1,3,7-triene?
The canonical SMILES for 2,5-dimethyl-5-propylocta-1,3,7-triene is C=CCC(C)(C=CC(=C)C)CCC.
What is the InChIKey of 2,5-dimethyl-5-propylocta-1,3,7-triene?
The InChIKey is SJJRHTGIKXCJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22/c1-6-9-13(5,10-7-2)11-8-12(3)4/h6,8,11H,1,3,7,9-10H2,2,4-5H3.
What are the key properties of 2,5-dimethyl-5-propylocta-1,3,7-triene?
2,5-dimethyl-5-propylocta-1,3,7-triene has a molecular weight of 178.32 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-5-propylocta-1,3,7-triene is sourced from PubChem (CID 123969278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).