2,4-dimethylpenta-1,3-diene;ethane

C13H30 — CID 144511028

IUPAC2,4-dimethylpenta-1,3-diene;ethane
SMILESC=C(C)C=C(C)C.CC.CC.CC
InChIInChI=1S/C7H12.3C2H6/c1-6(2)5-7(3)4;3*1-2/h5H,1H2,2-4H3;3*1-2H3
InChIKeyKTXUWVRQQCPKNC-UHFFFAOYSA-N
MW186.38 g/mol
LogP5.61
Rot. Bonds1

About 2,4-dimethylpenta-1,3-diene;ethane

2,4-dimethylpenta-1,3-diene;ethane (PubChem CID 144511028) has the molecular formula C13H30 and a molecular weight of 186.38 g/mol. Its IUPAC name is 2,4-dimethylpenta-1,3-diene;ethane.

Molecular Properties

Compound Name2,4-dimethylpenta-1,3-diene;ethane
PubChem CID144511028
Molecular FormulaC13H30
Molecular Weight186.38 g/mol
Exact Mass186.23
IUPAC Name2,4-dimethylpenta-1,3-diene;ethane
SMILESC=C(C)C=C(C)C.CC.CC.CC
InChIInChI=1S/C7H12.3C2H6/c1-6(2)5-7(3)4;3*1-2/h5H,1H2,2-4H3;3*1-2H3
InChIKeyKTXUWVRQQCPKNC-UHFFFAOYSA-N
XLogP5.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500186.38
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,4-dimethylpenta-1,3-diene;rhodium
CID 175138892
carbanide;bis(2,4-dimethylpenta-1,3-diene);ruthenium(2+)
CID 162297697
(1E)-1-amino-3-methylbuta-1,3-dien-1-ol;ethane
CID 142851465
ethane;(3E)-5-methylhexa-1,3,5-triene-2,3-diol
CID 143169625
(3E)-2,6-dimethyl-4-(trifluoromethyl)hepta-1,3,5-triene
CID 143951906
(3E)-4-(difluoromethyl)-2,6-dimethylhepta-1,3,5-triene
CID 88886456
(3Z)-2,4-dimethylhexa-1,3-diene;ethane
CID 145177084
(3E)-3-chloro-2,5-dimethylhexa-1,3,5-triene;ethane
CID 142945518
(3E)-2,3-difluoro-5-methylhexa-1,3,5-triene;ethane
CID 143383113
4-fluoro-2-methylpenta-1,3-diene
CID 91548369
(3E)-3-bromo-5-methylhexa-1,3,5-trien-2-ol;ethane
CID 143693486
2,4-dimethylpenta-1,3-diene;ethane;4-ethyl-4-methylheptane;2-methylbut-1-ene;pentane
CID 170590638

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpenta-1,3-diene;ethane?
The IUPAC name of 2,4-dimethylpenta-1,3-diene;ethane (CID 144511028) is 2,4-dimethylpenta-1,3-diene;ethane.
What is the SMILES notation for 2,4-dimethylpenta-1,3-diene;ethane?
The canonical SMILES for 2,4-dimethylpenta-1,3-diene;ethane is C=C(C)C=C(C)C.CC.CC.CC.
What is the InChIKey of 2,4-dimethylpenta-1,3-diene;ethane?
The InChIKey is KTXUWVRQQCPKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12.3C2H6/c1-6(2)5-7(3)4;3*1-2/h5H,1H2,2-4H3;3*1-2H3.
What are the key properties of 2,4-dimethylpenta-1,3-diene;ethane?
2,4-dimethylpenta-1,3-diene;ethane has a molecular weight of 186.38 g/mol, XLogP of 5.61, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpenta-1,3-diene;ethane is sourced from PubChem (CID 144511028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).