2,3-dimethylbuta-1,3-diene;ethylbenzene;methane;octane

C23H42 — CID 145403273

IUPAC2,3-dimethylbuta-1,3-diene;ethylbenzene;methane;octane
SMILESC.C=C(C)C(=C)C.CCCCCCCC.CCc1ccccc1
InChIInChI=1S/C8H10.C8H18.C6H10.CH4/c1-2-8-6-4-3-5-7-8;1-3-5-7-8-6-4-2;1-5(2)6(3)4;/h3-7H,2H2,1H3;3-8H2,1-2H3;1,3H2,2,4H3;1H4
InChIKeySKVCBKVTINRDNZ-UHFFFAOYSA-N
MW318.59 g/mol
LogP8.39
Rot. Bonds7

About 2,3-dimethylbuta-1,3-diene;ethylbenzene;methane;octane

2,3-dimethylbuta-1,3-diene;ethylbenzene;methane;octane (PubChem CID 145403273) has the molecular formula C23H42 and a molecular weight of 318.59 g/mol. Its IUPAC name is 2,3-dimethylbuta-1,3-diene;ethylbenzene;methane;octane.

Molecular Properties

Compound Name2,3-dimethylbuta-1,3-diene;ethylbenzene;methane;octane
PubChem CID145403273
Molecular FormulaC23H42
Molecular Weight318.59 g/mol
Exact Mass318.33
IUPAC Name2,3-dimethylbuta-1,3-diene;ethylbenzene;methane;octane
SMILESC.C=C(C)C(=C)C.CCCCCCCC.CCc1ccccc1
InChIInChI=1S/C8H10.C8H18.C6H10.CH4/c1-2-8-6-4-3-5-7-8;1-3-5-7-8-6-4-2;1-5(2)6(3)4;/h3-7H,2H2,1H3;3-8H2,1-2H3;1,3H2,2,4H3;1H4
InChIKeySKVCBKVTINRDNZ-UHFFFAOYSA-N
XLogP8.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.59
LogP ≤ 58.39
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'}

Analyze 2,3-dimethylbuta-1,3-diene;ethylbenzene;methane;octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

hexakis(decane);ethylbenzene
CID 173398562
magnesium;ethylbenzene;ethyne;heptane;bromide
CID 159805731
1,4-diethylbenzene;heptane
CID 175370860
ethylcyclodecapentaene
CID 90861705
hexylbenzene;hydrogen peroxide
CID 90001206
acetic acid;ethane;ethylbenzene;methane
CID 159768897
carbon monoxide;ethylbenzene
CID 158511344
ethane;ethylbenzene;methanol
CID 90833594
ethylbenzene;molybdenum
CID 161189179
sulfanium ethylbenzene
CID 22726309
ethane;ethylbenzene
CID 90887003
pentadecane;pentadecylbenzene
CID 174970881

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbuta-1,3-diene;ethylbenzene;methane;octane?
The IUPAC name of 2,3-dimethylbuta-1,3-diene;ethylbenzene;methane;octane (CID 145403273) is 2,3-dimethylbuta-1,3-diene;ethylbenzene;methane;octane.
What is the SMILES notation for 2,3-dimethylbuta-1,3-diene;ethylbenzene;methane;octane?
The canonical SMILES for 2,3-dimethylbuta-1,3-diene;ethylbenzene;methane;octane is C.C=C(C)C(=C)C.CCCCCCCC.CCc1ccccc1.
What is the InChIKey of 2,3-dimethylbuta-1,3-diene;ethylbenzene;methane;octane?
The InChIKey is SKVCBKVTINRDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10.C8H18.C6H10.CH4/c1-2-8-6-4-3-5-7-8;1-3-5-7-8-6-4-2;1-5(2)6(3)4;/h3-7H,2H2,1H3;3-8H2,1-2H3;1,3H2,2,4H3;1H4.
What are the key properties of 2,3-dimethylbuta-1,3-diene;ethylbenzene;methane;octane?
2,3-dimethylbuta-1,3-diene;ethylbenzene;methane;octane has a molecular weight of 318.59 g/mol, XLogP of 8.39, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbuta-1,3-diene;ethylbenzene;methane;octane is sourced from PubChem (CID 145403273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).