1-butyl-4-propan-2-ylbenzene;1-(3-methylbutoxy)-2-propylbenzene;1-(3-methylbutoxy)-3-propylbenzene;1-(3-methylbutoxy)-4-propylbenzene

C55H86O3 — CID 163479378

IUPAC1-butyl-4-propan-2-ylbenzene;1-(3-methylbutoxy)-2-propylbenzene;1-(3-methylbutoxy)-3-propylbenzene;1-(3-methylbutoxy)-4-propylbenzene
SMILESCCCCc1ccc(C(C)C)cc1.CCCc1ccc(OCCC(C)C)cc1.CCCc1cccc(OCCC(C)C)c1.CCCc1ccccc1OCCC(C)C
InChIInChI=1S/3C14H22O.C13H20/c1-4-7-13-8-5-6-9-14(13)15-11-10-12(2)3;1-4-6-13-7-5-8-14(11-13)15-10-9-12(2)3;1-4-5-13-6-8-14(9-7-13)15-11-10-12(2)3;1-4-5-6-12-7-9-13(10-8-12)11(2)3/h5-6,8-9,12H,4,7,10-11H2,1-3H3;5,7-8,11-12H,4,6,9-10H2,1-3H3;6-9,12H,4-5,10-11H2,1-3H3;7-11H,4-6H2,1-3H3
InChIKeyCDEULSSQYHNEJL-UHFFFAOYSA-N
MW795.29 g/mol
LogP16.34
Rot. Bonds22

About 1-butyl-4-propan-2-ylbenzene;1-(3-methylbutoxy)-2-propylbenzene;1-(3-methylbutoxy)-3-propylbenzene;1-(3-methylbutoxy)-4-propylbenzene

1-butyl-4-propan-2-ylbenzene;1-(3-methylbutoxy)-2-propylbenzene;1-(3-methylbutoxy)-3-propylbenzene;1-(3-methylbutoxy)-4-propylbenzene (PubChem CID 163479378) has the molecular formula C55H86O3 and a molecular weight of 795.29 g/mol. Its IUPAC name is 1-butyl-4-propan-2-ylbenzene;1-(3-methylbutoxy)-2-propylbenzene;1-(3-methylbutoxy)-3-propylbenzene;1-(3-methylbutoxy)-4-propylbenzene.

Molecular Properties

Compound Name1-butyl-4-propan-2-ylbenzene;1-(3-methylbutoxy)-2-propylbenzene;1-(3-methylbutoxy)-3-propylbenzene;1-(3-methylbutoxy)-4-propylbenzene
PubChem CID163479378
Molecular FormulaC55H86O3
Molecular Weight795.29 g/mol
Exact Mass794.66
IUPAC Name1-butyl-4-propan-2-ylbenzene;1-(3-methylbutoxy)-2-propylbenzene;1-(3-methylbutoxy)-3-propylbenzene;1-(3-methylbutoxy)-4-propylbenzene
SMILESCCCCc1ccc(C(C)C)cc1.CCCc1ccc(OCCC(C)C)cc1.CCCc1cccc(OCCC(C)C)c1.CCCc1ccccc1OCCC(C)C
InChIInChI=1S/3C14H22O.C13H20/c1-4-7-13-8-5-6-9-14(13)15-11-10-12(2)3;1-4-6-13-7-5-8-14(11-13)15-10-9-12(2)3;1-4-5-13-6-8-14(9-7-13)15-11-10-12(2)3;1-4-5-6-12-7-9-13(10-8-12)11(2)3/h5-6,8-9,12H,4,7,10-11H2,1-3H3;5,7-8,11-12H,4,6,9-10H2,1-3H3;6-9,12H,4-5,10-11H2,1-3H3;7-11H,4-6H2,1-3H3
InChIKeyCDEULSSQYHNEJL-UHFFFAOYSA-N
XLogP16.34
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.29
LogP ≤ 516.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-butyl-4-propan-2-ylbenzene;1-(3-methylbutoxy)-2-propylbenzene;1-(3-methylbutoxy)-3-propylbenzene;1-(3-methylbutoxy)-4-propylbenzene 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

1-(3-methylbutoxy)-3-(3-methylbutyl)benzene
CID 142307265
ethane;1-(3-methylbutoxy)-3-(3-methylbutyl)benzene
CID 142307264
5-decoxy-3-propyl-1H-indole;5-(3,7-dimethyloctoxy)-3-propyl-1H-indole;methane;1-nonoxy-3-propylbenzene;1-nonoxy-4-propylbenzene;5-nonoxy-3-propyl-1H-indole;5-(7-phenylheptoxy)-3-propyl-1H-indole
CID 159074166
1-ethyl-3-(3-methylbutoxy)benzene
CID 64763822
1,2-bis(3-methylbutyl)benzene;1,4-bis(2-methylpropyl)benzene;1-butyl-2-(2-methylpropyl)benzene;bis(1-(3-methylbutyl)-3-(2-methylpropyl)benzene);bis(1-(3-methylbutyl)-4-propan-2-ylbenzene);1-(4-methylpentyl)-2-(2-methylpropyl)benzene;1-(4-methylpentyl)-3-propan-2-ylbenzene
CID 161234989
bis(1-butyl-3-ethylbenzene);1-butyl-3-propoxybenzene;bis(1-butyl-3-propylbenzene);1,3-dibutylbenzene;1,3-dipropylbenzene;bis(1-ethyl-3-propoxybenzene);bis(1-propoxy-3-propylbenzene)
CID 161427356
1-[6-methyl-5-[4-(4-phenylbutoxy)phenyl]heptyl]-3-(3-phenylpropoxy)benzene
CID 67798064
N-[[2-[2-(4-propan-2-ylphenoxy)ethoxy]phenyl]methyl]ethanamine
CID 92927976
1-butyl-3-propoxybenzene;1,3-dipropoxybenzene;1-ethyl-2-(2-ethylphenyl)sulfanylbenzene
CID 161063156
3-(3-methylbutoxy)-N-[[2-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54800929
1-methoxybutane;2-propan-2-yl-6-[3-(6-propylnaphthalen-2-yl)oxypropyl]naphthalene
CID 143968515
(2R)-1-(3-butoxyphenyl)propan-2-amine
CID 171719991

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-propan-2-ylbenzene;1-(3-methylbutoxy)-2-propylbenzene;1-(3-methylbutoxy)-3-propylbenzene;1-(3-methylbutoxy)-4-propylbenzene?
The IUPAC name of 1-butyl-4-propan-2-ylbenzene;1-(3-methylbutoxy)-2-propylbenzene;1-(3-methylbutoxy)-3-propylbenzene;1-(3-methylbutoxy)-4-propylbenzene (CID 163479378) is 1-butyl-4-propan-2-ylbenzene;1-(3-methylbutoxy)-2-propylbenzene;1-(3-methylbutoxy)-3-propylbenzene;1-(3-methylbutoxy)-4-propylbenzene.
What is the SMILES notation for 1-butyl-4-propan-2-ylbenzene;1-(3-methylbutoxy)-2-propylbenzene;1-(3-methylbutoxy)-3-propylbenzene;1-(3-methylbutoxy)-4-propylbenzene?
The canonical SMILES for 1-butyl-4-propan-2-ylbenzene;1-(3-methylbutoxy)-2-propylbenzene;1-(3-methylbutoxy)-3-propylbenzene;1-(3-methylbutoxy)-4-propylbenzene is CCCCc1ccc(C(C)C)cc1.CCCc1ccc(OCCC(C)C)cc1.CCCc1cccc(OCCC(C)C)c1.CCCc1ccccc1OCCC(C)C.
What is the InChIKey of 1-butyl-4-propan-2-ylbenzene;1-(3-methylbutoxy)-2-propylbenzene;1-(3-methylbutoxy)-3-propylbenzene;1-(3-methylbutoxy)-4-propylbenzene?
The InChIKey is CDEULSSQYHNEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C14H22O.C13H20/c1-4-7-13-8-5-6-9-14(13)15-11-10-12(2)3;1-4-6-13-7-5-8-14(11-13)15-10-9-12(2)3;1-4-5-13-6-8-14(9-7-13)15-11-10-12(2)3;1-4-5-6-12-7-9-13(10-8-12)11(2)3/h5-6,8-9,12H,4,7,10-11H2,1-3H3;5,7-8,11-12H,4,6,9-10H2,1-3H3;6-9,12H,4-5,10-11H2,1-3H3;7-11H,4-6H2,1-3H3.
What are the key properties of 1-butyl-4-propan-2-ylbenzene;1-(3-methylbutoxy)-2-propylbenzene;1-(3-methylbutoxy)-3-propylbenzene;1-(3-methylbutoxy)-4-propylbenzene?
1-butyl-4-propan-2-ylbenzene;1-(3-methylbutoxy)-2-propylbenzene;1-(3-methylbutoxy)-3-propylbenzene;1-(3-methylbutoxy)-4-propylbenzene has a molecular weight of 795.29 g/mol, XLogP of 16.34, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-propan-2-ylbenzene;1-(3-methylbutoxy)-2-propylbenzene;1-(3-methylbutoxy)-3-propylbenzene;1-(3-methylbutoxy)-4-propylbenzene is sourced from PubChem (CID 163479378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).