4-[(2,5-dimethylphenyl)methyl]heptan-4-ol

C16H26O — CID 114865735

IUPAC4-[(2,5-dimethylphenyl)methyl]heptan-4-ol
SMILESCCCC(O)(CCC)Cc1cc(C)ccc1C
InChIInChI=1S/C16H26O/c1-5-9-16(17,10-6-2)12-15-11-13(3)7-8-14(15)4/h7-8,11,17H,5-6,9-10,12H2,1-4H3
InChIKeyKHWWEMDORKWKEB-UHFFFAOYSA-N
MW234.38 g/mol
LogP4.18
Rot. Bonds6

About 4-[(2,5-dimethylphenyl)methyl]heptan-4-ol

4-[(2,5-dimethylphenyl)methyl]heptan-4-ol (PubChem CID 114865735) has the molecular formula C16H26O and a molecular weight of 234.38 g/mol. Its IUPAC name is 4-[(2,5-dimethylphenyl)methyl]heptan-4-ol.

Molecular Properties

Compound Name4-[(2,5-dimethylphenyl)methyl]heptan-4-ol
PubChem CID114865735
Molecular FormulaC16H26O
Molecular Weight234.38 g/mol
Exact Mass234.20
IUPAC Name4-[(2,5-dimethylphenyl)methyl]heptan-4-ol
SMILESCCCC(O)(CCC)Cc1cc(C)ccc1C
InChIInChI=1S/C16H26O/c1-5-9-16(17,10-6-2)12-15-11-13(3)7-8-14(15)4/h7-8,11,17H,5-6,9-10,12H2,1-4H3
InChIKeyKHWWEMDORKWKEB-UHFFFAOYSA-N
XLogP4.18
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.38
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[(2,5-dimethylphenyl)methyl]heptan-3-amine
CID 65020366
2-[(2,5-dimethylphenyl)methyl]-2,3-dimethyl-N-propylbutan-1-amine
CID 83160491
4-[(2,5-dimethylphenyl)methyl]-4-hydroxy-2,6-dimethylhepta-1,6-diene-3,5-dione
CID 66849488
diethyl 2-[(2,5-dimethylphenyl)methyl]-2-methylpropanedioate
CID 103972624
2-[(2,5-dimethylphenyl)methyl]-2-(4-methylphenyl)propane-1,3-diol
CID 79444429
2-(bromomethyl)-1,4-dimethylbenzene;methane
CID 178158630
methyl 3-(2,5-dimethylphenyl)-2,2-dimethylpropanoate
CID 116927517
1-[(2,5-dimethylphenyl)methyl-ethylamino]-2-methylpropan-2-ol
CID 78963628
2-[2,2-bis(bromomethyl)-4-methylpentyl]-1,4-dimethylbenzene
CID 79452952
4-[(3-chloro-2-fluorophenyl)methyl]heptan-4-ol
CID 102857067
1-(2,5-dimethylphenyl)-2-(4-methylphenyl)propan-2-amine
CID 61482079
1-(2,5-dimethylphenyl)-3-ethylpentan-2-ol
CID 63016045

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethylphenyl)methyl]heptan-4-ol?
The IUPAC name of 4-[(2,5-dimethylphenyl)methyl]heptan-4-ol (CID 114865735) is 4-[(2,5-dimethylphenyl)methyl]heptan-4-ol.
What is the SMILES notation for 4-[(2,5-dimethylphenyl)methyl]heptan-4-ol?
The canonical SMILES for 4-[(2,5-dimethylphenyl)methyl]heptan-4-ol is CCCC(O)(CCC)Cc1cc(C)ccc1C.
What is the InChIKey of 4-[(2,5-dimethylphenyl)methyl]heptan-4-ol?
The InChIKey is KHWWEMDORKWKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O/c1-5-9-16(17,10-6-2)12-15-11-13(3)7-8-14(15)4/h7-8,11,17H,5-6,9-10,12H2,1-4H3.
What are the key properties of 4-[(2,5-dimethylphenyl)methyl]heptan-4-ol?
4-[(2,5-dimethylphenyl)methyl]heptan-4-ol has a molecular weight of 234.38 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethylphenyl)methyl]heptan-4-ol is sourced from PubChem (CID 114865735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).