2,3-dimethylbutane;ethane;1-propan-2-yl-4-prop-1-ynylbenzene

C22H40 — CID 144704481

IUPAC2,3-dimethylbutane;ethane;1-propan-2-yl-4-prop-1-ynylbenzene
SMILESCC.CC.CC#Cc1ccc(C(C)C)cc1.CC(C)C(C)C
InChIInChI=1S/C12H14.C6H14.2C2H6/c1-4-5-11-6-8-12(9-7-11)10(2)3;1-5(2)6(3)4;2*1-2/h6-10H,1-3H3;5-6H,1-4H3;2*1-2H3
InChIKeyCSZHHQHNPCKSFI-UHFFFAOYSA-N
MW304.56 g/mol
LogP7.53
Rot. Bonds2

About 2,3-dimethylbutane;ethane;1-propan-2-yl-4-prop-1-ynylbenzene

2,3-dimethylbutane;ethane;1-propan-2-yl-4-prop-1-ynylbenzene (PubChem CID 144704481) has the molecular formula C22H40 and a molecular weight of 304.56 g/mol. Its IUPAC name is 2,3-dimethylbutane;ethane;1-propan-2-yl-4-prop-1-ynylbenzene.

Molecular Properties

Compound Name2,3-dimethylbutane;ethane;1-propan-2-yl-4-prop-1-ynylbenzene
PubChem CID144704481
Molecular FormulaC22H40
Molecular Weight304.56 g/mol
Exact Mass304.31
IUPAC Name2,3-dimethylbutane;ethane;1-propan-2-yl-4-prop-1-ynylbenzene
SMILESCC.CC.CC#Cc1ccc(C(C)C)cc1.CC(C)C(C)C
InChIInChI=1S/C12H14.C6H14.2C2H6/c1-4-5-11-6-8-12(9-7-11)10(2)3;1-5(2)6(3)4;2*1-2/h6-10H,1-3H3;5-6H,1-4H3;2*1-2H3
InChIKeyCSZHHQHNPCKSFI-UHFFFAOYSA-N
XLogP7.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.56
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2,3-dimethylbutane;ethane;1-propan-2-yl-4-prop-1-ynylbenzene 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

N-methyl-3-(4-propan-2-ylphenyl)prop-2-yn-1-amine
CID 114497839
trimethyl-[2-(4-propan-2-ylphenyl)ethynyl]silane
CID 23390603
ethane;1-methyl-4-prop-1-ynylbenzene
CID 91181270
1-(2-cyclopropylethynyl)-4-propan-2-ylbenzene
CID 130055881
1-(1-methylsulfanylethyl)-4-propan-2-ylbenzene
CID 154539866
1-butan-2-yl-4-(3-methylbut-1-ynyl)benzene;2,3-dimethylbutane;ethane
CID 144704495
prop-1-ynylbenzene
CID 142310164
2-methyl-1-propan-2-yl-4-prop-1-ynylbenzene
CID 59596435
1-non-1-ynyl-4-propan-2-ylbenzene
CID 146003569
1,2,3-trimethoxy-5-[2-(4-propan-2-ylphenyl)ethynyl]benzene
CID 10495165
(4-methylphenyl)-[4-[2-[4-(4-propan-2-ylbenzoyl)phenyl]ethynyl]phenyl]methanone
CID 91278479
1-(2-cyclohexa-1,5-dien-1-ylethynyl)-4-propan-2-ylbenzene
CID 142112192

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbutane;ethane;1-propan-2-yl-4-prop-1-ynylbenzene?
The IUPAC name of 2,3-dimethylbutane;ethane;1-propan-2-yl-4-prop-1-ynylbenzene (CID 144704481) is 2,3-dimethylbutane;ethane;1-propan-2-yl-4-prop-1-ynylbenzene.
What is the SMILES notation for 2,3-dimethylbutane;ethane;1-propan-2-yl-4-prop-1-ynylbenzene?
The canonical SMILES for 2,3-dimethylbutane;ethane;1-propan-2-yl-4-prop-1-ynylbenzene is CC.CC.CC#Cc1ccc(C(C)C)cc1.CC(C)C(C)C.
What is the InChIKey of 2,3-dimethylbutane;ethane;1-propan-2-yl-4-prop-1-ynylbenzene?
The InChIKey is CSZHHQHNPCKSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14.C6H14.2C2H6/c1-4-5-11-6-8-12(9-7-11)10(2)3;1-5(2)6(3)4;2*1-2/h6-10H,1-3H3;5-6H,1-4H3;2*1-2H3.
What are the key properties of 2,3-dimethylbutane;ethane;1-propan-2-yl-4-prop-1-ynylbenzene?
2,3-dimethylbutane;ethane;1-propan-2-yl-4-prop-1-ynylbenzene has a molecular weight of 304.56 g/mol, XLogP of 7.53, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbutane;ethane;1-propan-2-yl-4-prop-1-ynylbenzene is sourced from PubChem (CID 144704481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).