1-methyl-4-propan-2-ylbenzene;octan-3-ol

C18H32O — CID 161348623

IUPAC1-methyl-4-propan-2-ylbenzene;octan-3-ol
SMILESCCCCCC(O)CC.Cc1ccc(C(C)C)cc1
InChIInChI=1S/C10H14.C8H18O/c1-8(2)10-6-4-9(3)5-7-10;1-3-5-6-7-8(9)4-2/h4-8H,1-3H3;8-9H,3-7H2,1-2H3
InChIKeyVNQHFMDYJNPFLF-UHFFFAOYSA-N
MW264.45 g/mol
LogP5.46
Rot. Bonds6

About 1-methyl-4-propan-2-ylbenzene;octan-3-ol

1-methyl-4-propan-2-ylbenzene;octan-3-ol (PubChem CID 161348623) has the molecular formula C18H32O and a molecular weight of 264.45 g/mol. Its IUPAC name is 1-methyl-4-propan-2-ylbenzene;octan-3-ol.

Molecular Properties

Compound Name1-methyl-4-propan-2-ylbenzene;octan-3-ol
PubChem CID161348623
Molecular FormulaC18H32O
Molecular Weight264.45 g/mol
Exact Mass264.25
IUPAC Name1-methyl-4-propan-2-ylbenzene;octan-3-ol
SMILESCCCCCC(O)CC.Cc1ccc(C(C)C)cc1
InChIInChI=1S/C10H14.C8H18O/c1-8(2)10-6-4-9(3)5-7-10;1-3-5-6-7-8(9)4-2/h4-8H,1-3H3;8-9H,3-7H2,1-2H3
InChIKeyVNQHFMDYJNPFLF-UHFFFAOYSA-N
XLogP5.46
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.45
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

octane;octan-2-ol;bis(1,4-xylene)
CID 161441445
octan-3-ol;propan-2-ol;silane
CID 174446163
(2S)-1-(4-methylphenyl)sulfanylheptan-2-ol
CID 102244246
icosan-3-ol
CID 14940768
(1R,2S)-1-(4-methylphenyl)nonane-1,2-diol
CID 15778520
1-(4-methylphenyl)octan-2-ol
CID 62607878
1-methyl-4-undecan-6-ylbenzene
CID 54207407
(2S)-1-(4-methylphenyl)sulfanyldodecan-2-ol
CID 11232092
dodecan-3-ol;propane
CID 159624658
icosane-3,10-diol
CID 141217833
1-(4-methylphenyl)dodecan-3-ol
CID 105084894
butane;3-methyloctane;1,4-xylene
CID 144940276

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-propan-2-ylbenzene;octan-3-ol?
The IUPAC name of 1-methyl-4-propan-2-ylbenzene;octan-3-ol (CID 161348623) is 1-methyl-4-propan-2-ylbenzene;octan-3-ol.
What is the SMILES notation for 1-methyl-4-propan-2-ylbenzene;octan-3-ol?
The canonical SMILES for 1-methyl-4-propan-2-ylbenzene;octan-3-ol is CCCCCC(O)CC.Cc1ccc(C(C)C)cc1.
What is the InChIKey of 1-methyl-4-propan-2-ylbenzene;octan-3-ol?
The InChIKey is VNQHFMDYJNPFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.C8H18O/c1-8(2)10-6-4-9(3)5-7-10;1-3-5-6-7-8(9)4-2/h4-8H,1-3H3;8-9H,3-7H2,1-2H3.
What are the key properties of 1-methyl-4-propan-2-ylbenzene;octan-3-ol?
1-methyl-4-propan-2-ylbenzene;octan-3-ol has a molecular weight of 264.45 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-propan-2-ylbenzene;octan-3-ol is sourced from PubChem (CID 161348623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).