2-(6-methylheptyl)benzene-1,3,5-triol

C14H22O3 — CID 22165808

IUPAC2-(6-methylheptyl)benzene-1,3,5-triol
SMILESCC(C)CCCCCc1c(O)cc(O)cc1O
InChIInChI=1S/C14H22O3/c1-10(2)6-4-3-5-7-12-13(16)8-11(15)9-14(12)17/h8-10,15-17H,3-7H2,1-2H3
InChIKeyDGINNVRIANOVFU-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.56
Rot. Bonds6

About 2-(6-methylheptyl)benzene-1,3,5-triol

2-(6-methylheptyl)benzene-1,3,5-triol (PubChem CID 22165808) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-(6-methylheptyl)benzene-1,3,5-triol.

Molecular Properties

Compound Name2-(6-methylheptyl)benzene-1,3,5-triol
PubChem CID22165808
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name2-(6-methylheptyl)benzene-1,3,5-triol
SMILESCC(C)CCCCCc1c(O)cc(O)cc1O
InChIInChI=1S/C14H22O3/c1-10(2)6-4-3-5-7-12-13(16)8-11(15)9-14(12)17/h8-10,15-17H,3-7H2,1-2H3
InChIKeyDGINNVRIANOVFU-UHFFFAOYSA-N
XLogP3.56
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(13-methyltetradecyl)benzene-1,3-diol
CID 10268006
2-methyl-4-(6-methylheptyl)phenol
CID 154140199
4-methyl-2-(10-methylundecyl)phenol
CID 19895157
2-propylbenzene-1,3,5-triol
CID 13411724
2-hydroxy-5-(10-methylundecyl)benzoic acid
CID 22256247
2-methyl-5-(4-methylpentyl)phenol
CID 163753923
4-(10-methylundecyl)-2-prop-1-enylphenol
CID 54563182
4-(6,10,14-trimethylpentadecyl)phenol
CID 152684433
2,6-bis(6-methylheptyl)phenol
CID 14252215
3-methyl-2-(4-methylpentyl)phenol
CID 23036638
2,22-dimethyltricosane
CID 58100191
2,9-dimethyldecane;2,11-dimethyldodecane;2,8-dimethylnonane;2,7-dimethyloctane;2,10-dimethylundecane
CID 161261647

Frequently Asked Questions

What is the IUPAC name of 2-(6-methylheptyl)benzene-1,3,5-triol?
The IUPAC name of 2-(6-methylheptyl)benzene-1,3,5-triol (CID 22165808) is 2-(6-methylheptyl)benzene-1,3,5-triol.
What is the SMILES notation for 2-(6-methylheptyl)benzene-1,3,5-triol?
The canonical SMILES for 2-(6-methylheptyl)benzene-1,3,5-triol is CC(C)CCCCCc1c(O)cc(O)cc1O.
What is the InChIKey of 2-(6-methylheptyl)benzene-1,3,5-triol?
The InChIKey is DGINNVRIANOVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-10(2)6-4-3-5-7-12-13(16)8-11(15)9-14(12)17/h8-10,15-17H,3-7H2,1-2H3.
What are the key properties of 2-(6-methylheptyl)benzene-1,3,5-triol?
2-(6-methylheptyl)benzene-1,3,5-triol has a molecular weight of 238.33 g/mol, XLogP of 3.56, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylheptyl)benzene-1,3,5-triol is sourced from PubChem (CID 22165808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).