1-propan-2-yloxy-4-(2,5,5-trimethylhexan-3-yl)benzene

C18H30O — CID 123364737

IUPAC1-propan-2-yloxy-4-(2,5,5-trimethylhexan-3-yl)benzene
SMILESCC(C)Oc1ccc(C(CC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C18H30O/c1-13(2)17(12-18(5,6)7)15-8-10-16(11-9-15)19-14(3)4/h8-11,13-14,17H,12H2,1-7H3
InChIKeyDVYZRJUBVIJYEZ-UHFFFAOYSA-N
MW262.44 g/mol
LogP5.65
Rot. Bonds5

About 1-propan-2-yloxy-4-(2,5,5-trimethylhexan-3-yl)benzene

1-propan-2-yloxy-4-(2,5,5-trimethylhexan-3-yl)benzene (PubChem CID 123364737) has the molecular formula C18H30O and a molecular weight of 262.44 g/mol. Its IUPAC name is 1-propan-2-yloxy-4-(2,5,5-trimethylhexan-3-yl)benzene.

Molecular Properties

Compound Name1-propan-2-yloxy-4-(2,5,5-trimethylhexan-3-yl)benzene
PubChem CID123364737
Molecular FormulaC18H30O
Molecular Weight262.44 g/mol
Exact Mass262.23
IUPAC Name1-propan-2-yloxy-4-(2,5,5-trimethylhexan-3-yl)benzene
SMILESCC(C)Oc1ccc(C(CC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C18H30O/c1-13(2)17(12-18(5,6)7)15-8-10-16(11-9-15)19-14(3)4/h8-11,13-14,17H,12H2,1-7H3
InChIKeyDVYZRJUBVIJYEZ-UHFFFAOYSA-N
XLogP5.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.44
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[4-(2,5,5-trimethylhexan-3-yl)phenyl] acetate
CID 89023639
(1R)-2,2-dimethyl-1-(4-propan-2-yloxyphenyl)propan-1-amine;hydrochloride
CID 171250029
2-[[4-(2,5,5-trimethylhexan-3-yl)phenoxy]methyl]oxirane
CID 123926439
4,4-dimethyl-1-[1-(4-propan-2-yloxyphenyl)ethylamino]pentan-2-ol
CID 103784440
4,4-dimethyl-3-(4-propan-2-yloxyphenyl)pentan-1-amine
CID 112508783
3-amino-5,5-dimethyl-1-(4-propan-2-yloxyphenyl)hexan-1-one
CID 116614614
3,3-dimethyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]butan-1-amine
CID 55155806
1-(4-bromo-2-methylpentan-2-yl)-4-propan-2-yloxybenzene
CID 64715385
bromo-(4-propan-2-yloxyphenyl)methanamine
CID 116947610
1-butan-2-yl-4-propan-2-yloxybenzene
CID 18730967
1-(1-phenylethoxy)-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 91223677
(3S)-4-methyl-3-(4-propan-2-yloxyphenyl)-1-pyrrolidin-1-ylpentan-1-one
CID 906828

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yloxy-4-(2,5,5-trimethylhexan-3-yl)benzene?
The IUPAC name of 1-propan-2-yloxy-4-(2,5,5-trimethylhexan-3-yl)benzene (CID 123364737) is 1-propan-2-yloxy-4-(2,5,5-trimethylhexan-3-yl)benzene.
What is the SMILES notation for 1-propan-2-yloxy-4-(2,5,5-trimethylhexan-3-yl)benzene?
The canonical SMILES for 1-propan-2-yloxy-4-(2,5,5-trimethylhexan-3-yl)benzene is CC(C)Oc1ccc(C(CC(C)(C)C)C(C)C)cc1.
What is the InChIKey of 1-propan-2-yloxy-4-(2,5,5-trimethylhexan-3-yl)benzene?
The InChIKey is DVYZRJUBVIJYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O/c1-13(2)17(12-18(5,6)7)15-8-10-16(11-9-15)19-14(3)4/h8-11,13-14,17H,12H2,1-7H3.
What are the key properties of 1-propan-2-yloxy-4-(2,5,5-trimethylhexan-3-yl)benzene?
1-propan-2-yloxy-4-(2,5,5-trimethylhexan-3-yl)benzene has a molecular weight of 262.44 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yloxy-4-(2,5,5-trimethylhexan-3-yl)benzene is sourced from PubChem (CID 123364737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).