4-(4-methylphenyl)butan-1-ol;toluene

C39H48O — CID 70134596

IUPAC4-(4-methylphenyl)butan-1-ol;toluene
SMILESCc1ccc(CCCCO)cc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/C11H16O.4C7H8/c1-10-5-7-11(8-6-10)4-2-3-9-12;4*1-7-5-3-2-4-6-7/h5-8,12H,2-4,9H2,1H3;4*2-6H,1H3
InChIKeyBGKZOJGPPGUJOT-UHFFFAOYSA-N
MW532.81 g/mol
LogP10.29
Rot. Bonds4

About 4-(4-methylphenyl)butan-1-ol;toluene

4-(4-methylphenyl)butan-1-ol;toluene (PubChem CID 70134596) has the molecular formula C39H48O and a molecular weight of 532.81 g/mol. Its IUPAC name is 4-(4-methylphenyl)butan-1-ol;toluene.

Molecular Properties

Compound Name4-(4-methylphenyl)butan-1-ol;toluene
PubChem CID70134596
Molecular FormulaC39H48O
Molecular Weight532.81 g/mol
Exact Mass532.37
IUPAC Name4-(4-methylphenyl)butan-1-ol;toluene
SMILESCc1ccc(CCCCO)cc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/C11H16O.4C7H8/c1-10-5-7-11(8-6-10)4-2-3-9-12;4*1-7-5-3-2-4-6-7/h5-8,12H,2-4,9H2,1H3;4*2-6H,1H3
InChIKeyBGKZOJGPPGUJOT-UHFFFAOYSA-N
XLogP10.29
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.81
LogP ≤ 510.29
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

4-(4-phenylphenyl)butan-1-ol
CID 11970468
1-hexyl-4-methylbenzene;toluene
CID 173071388
6-[4-(N-[4-(6-hydroxyhexyl)phenyl]-4-methylanilino)phenyl]hexan-1-ol
CID 20580260
4-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]butan-1-ol
CID 67358855
1-methyl-4-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]benzene
CID 4174966
methanesulfonic acid;4-phenylbutan-1-ol
CID 71375764
benzene;butan-1-ol;toluene
CID 163426889
4-(4-propylphenyl)butan-1-ol
CID 10511962
12-(4-anilinophenyl)dodecan-1-ol
CID 101298286
4-[2-(4-methylphenyl)ethylamino]butan-1-ol
CID 115217735
1-butyl-4-methylbenzene;phenol
CID 174834955
4-[4-[4-(4-methylphenyl)butyl]phenyl]benzoic acid
CID 67375612

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)butan-1-ol;toluene?
The IUPAC name of 4-(4-methylphenyl)butan-1-ol;toluene (CID 70134596) is 4-(4-methylphenyl)butan-1-ol;toluene.
What is the SMILES notation for 4-(4-methylphenyl)butan-1-ol;toluene?
The canonical SMILES for 4-(4-methylphenyl)butan-1-ol;toluene is Cc1ccc(CCCCO)cc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.
What is the InChIKey of 4-(4-methylphenyl)butan-1-ol;toluene?
The InChIKey is BGKZOJGPPGUJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O.4C7H8/c1-10-5-7-11(8-6-10)4-2-3-9-12;4*1-7-5-3-2-4-6-7/h5-8,12H,2-4,9H2,1H3;4*2-6H,1H3.
What are the key properties of 4-(4-methylphenyl)butan-1-ol;toluene?
4-(4-methylphenyl)butan-1-ol;toluene has a molecular weight of 532.81 g/mol, XLogP of 10.29, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)butan-1-ol;toluene is sourced from PubChem (CID 70134596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).