1-but-1-en-2-yl-4-(2,2,4-trimethyl-3,4-dipropylcyclohexyl)benzene;ethane

C27H46 — CID 145429090

IUPAC1-but-1-en-2-yl-4-(2,2,4-trimethyl-3,4-dipropylcyclohexyl)benzene;ethane
SMILESC=C(CC)c1ccc(C2CCC(C)(CCC)C(CCC)C2(C)C)cc1.CC
InChIInChI=1S/C25H40.C2H6/c1-8-11-23-24(5,6)22(16-18-25(23,7)17-9-2)21-14-12-20(13-15-21)19(4)10-3;1-2/h12-15,22-23H,4,8-11,16-18H2,1-3,5-7H3;1-2H3
InChIKeyIRYGALZYNNAFIB-UHFFFAOYSA-N
MW370.67 g/mol
LogP9.26
Rot. Bonds7

About 1-but-1-en-2-yl-4-(2,2,4-trimethyl-3,4-dipropylcyclohexyl)benzene;ethane

1-but-1-en-2-yl-4-(2,2,4-trimethyl-3,4-dipropylcyclohexyl)benzene;ethane (PubChem CID 145429090) has the molecular formula C27H46 and a molecular weight of 370.67 g/mol. Its IUPAC name is 1-but-1-en-2-yl-4-(2,2,4-trimethyl-3,4-dipropylcyclohexyl)benzene;ethane.

Molecular Properties

Compound Name1-but-1-en-2-yl-4-(2,2,4-trimethyl-3,4-dipropylcyclohexyl)benzene;ethane
PubChem CID145429090
Molecular FormulaC27H46
Molecular Weight370.67 g/mol
Exact Mass370.36
IUPAC Name1-but-1-en-2-yl-4-(2,2,4-trimethyl-3,4-dipropylcyclohexyl)benzene;ethane
SMILESC=C(CC)c1ccc(C2CCC(C)(CCC)C(CCC)C2(C)C)cc1.CC
InChIInChI=1S/C25H40.C2H6/c1-8-11-23-24(5,6)22(16-18-25(23,7)17-9-2)21-14-12-20(13-15-21)19(4)10-3;1-2/h12-15,22-23H,4,8-11,16-18H2,1-3,5-7H3;1-2H3
InChIKeyIRYGALZYNNAFIB-UHFFFAOYSA-N
XLogP9.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.67
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

ethane;1-[(1R)-4-ethyl-2,2,4-trimethyl-3-propylcyclohexyl]-4-propylbenzene
CID 145429126
2-methyl-2-propylcyclobutan-1-ol
CID 89040523
(2-ethyl-2-methylcyclobutyl)benzene
CID 173466674
1-[(1R,2S,3S)-3-(4-but-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 70300233
2-(4-but-1-en-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 145014967
4-(2,2-difluoro-4-propylcyclohexyl)benzoic acid
CID 155218145
3-but-1-en-2-yl-1-cyclobutylpyrrole
CID 157047763
1,3-bis(but-1-en-2-yl)benzene
CID 19692093
1-methyl-2-propan-2-yl-1-propylcyclobutane
CID 123382647
1-(2,3-difluoro-4-methylphenyl)-4-propylcyclohexan-1-ol
CID 107512064
5-[[(4-but-1-en-2-ylphenyl)methylamino]methyl]-1-methylpyrrolidin-2-one
CID 143242554
pent-1-en-2-ylbenzene
CID 521761

Frequently Asked Questions

What is the IUPAC name of 1-but-1-en-2-yl-4-(2,2,4-trimethyl-3,4-dipropylcyclohexyl)benzene;ethane?
The IUPAC name of 1-but-1-en-2-yl-4-(2,2,4-trimethyl-3,4-dipropylcyclohexyl)benzene;ethane (CID 145429090) is 1-but-1-en-2-yl-4-(2,2,4-trimethyl-3,4-dipropylcyclohexyl)benzene;ethane.
What is the SMILES notation for 1-but-1-en-2-yl-4-(2,2,4-trimethyl-3,4-dipropylcyclohexyl)benzene;ethane?
The canonical SMILES for 1-but-1-en-2-yl-4-(2,2,4-trimethyl-3,4-dipropylcyclohexyl)benzene;ethane is C=C(CC)c1ccc(C2CCC(C)(CCC)C(CCC)C2(C)C)cc1.CC.
What is the InChIKey of 1-but-1-en-2-yl-4-(2,2,4-trimethyl-3,4-dipropylcyclohexyl)benzene;ethane?
The InChIKey is IRYGALZYNNAFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40.C2H6/c1-8-11-23-24(5,6)22(16-18-25(23,7)17-9-2)21-14-12-20(13-15-21)19(4)10-3;1-2/h12-15,22-23H,4,8-11,16-18H2,1-3,5-7H3;1-2H3.
What are the key properties of 1-but-1-en-2-yl-4-(2,2,4-trimethyl-3,4-dipropylcyclohexyl)benzene;ethane?
1-but-1-en-2-yl-4-(2,2,4-trimethyl-3,4-dipropylcyclohexyl)benzene;ethane has a molecular weight of 370.67 g/mol, XLogP of 9.26, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-1-en-2-yl-4-(2,2,4-trimethyl-3,4-dipropylcyclohexyl)benzene;ethane is sourced from PubChem (CID 145429090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).