3,6-bis(2-methylheptan-2-yl)benzene-1,2-diol

C22H38O2 — CID 54503359

IUPAC3,6-bis(2-methylheptan-2-yl)benzene-1,2-diol
SMILESCCCCCC(C)(C)c1ccc(C(C)(C)CCCCC)c(O)c1O
InChIInChI=1S/C22H38O2/c1-7-9-11-15-21(3,4)17-13-14-18(20(24)19(17)23)22(5,6)16-12-10-8-2/h13-14,23-24H,7-12,15-16H2,1-6H3
InChIKeyYDZKILTWCXVCBB-UHFFFAOYSA-N
MW334.54 g/mol
LogP6.81
Rot. Bonds10

About 3,6-bis(2-methylheptan-2-yl)benzene-1,2-diol

3,6-bis(2-methylheptan-2-yl)benzene-1,2-diol (PubChem CID 54503359) has the molecular formula C22H38O2 and a molecular weight of 334.54 g/mol. Its IUPAC name is 3,6-bis(2-methylheptan-2-yl)benzene-1,2-diol.

Molecular Properties

Compound Name3,6-bis(2-methylheptan-2-yl)benzene-1,2-diol
PubChem CID54503359
Molecular FormulaC22H38O2
Molecular Weight334.54 g/mol
Exact Mass334.29
IUPAC Name3,6-bis(2-methylheptan-2-yl)benzene-1,2-diol
SMILESCCCCCC(C)(C)c1ccc(C(C)(C)CCCCC)c(O)c1O
InChIInChI=1S/C22H38O2/c1-7-9-11-15-21(3,4)17-13-14-18(20(24)19(17)23)22(5,6)16-12-10-8-2/h13-14,23-24H,7-12,15-16H2,1-6H3
InChIKeyYDZKILTWCXVCBB-UHFFFAOYSA-N
XLogP6.81
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.54
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2,6-bis(2-methyloctan-2-yl)phenol
CID 87300429
2,5-bis(2-methylheptan-2-yl)phenol
CID 87703895
3-[5-hydroxy-2-(2-methyloctadecan-2-yl)phenyl]sulfanyl-4-(2-methyloctadecan-2-yl)phenol
CID 57144494
1-fluoro-2-(2-methyloctan-2-yl)benzene
CID 155122993
2,6-ditert-butyl-4-(2-methylheptan-2-yl)phenol
CID 20549645
2,6-bis(2-methylpentan-2-yl)phenol
CID 19809768
1-methyl-2-(2-methylnonan-2-yl)benzene
CID 173398829
3-tert-butyl-4-hydroxy-5-(2-methylheptan-2-yl)benzoic acid
CID 54423476
2-[[2-hydroxy-5-methyl-3-(2-methyloctan-2-yl)phenyl]methyl]-4-methyl-6-(2-methyloctan-2-yl)phenol
CID 22325373
4-hydroxy-3-(2-methylpentadecan-2-yl)benzonitrile
CID 91884767
2,6-diethyl-4-(2-methylheptan-2-yl)phenol
CID 91497422
2,4-difluoro-1-(2-methylhexan-2-yl)benzene
CID 166973409

Frequently Asked Questions

What is the IUPAC name of 3,6-bis(2-methylheptan-2-yl)benzene-1,2-diol?
The IUPAC name of 3,6-bis(2-methylheptan-2-yl)benzene-1,2-diol (CID 54503359) is 3,6-bis(2-methylheptan-2-yl)benzene-1,2-diol.
What is the SMILES notation for 3,6-bis(2-methylheptan-2-yl)benzene-1,2-diol?
The canonical SMILES for 3,6-bis(2-methylheptan-2-yl)benzene-1,2-diol is CCCCCC(C)(C)c1ccc(C(C)(C)CCCCC)c(O)c1O.
What is the InChIKey of 3,6-bis(2-methylheptan-2-yl)benzene-1,2-diol?
The InChIKey is YDZKILTWCXVCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O2/c1-7-9-11-15-21(3,4)17-13-14-18(20(24)19(17)23)22(5,6)16-12-10-8-2/h13-14,23-24H,7-12,15-16H2,1-6H3.
What are the key properties of 3,6-bis(2-methylheptan-2-yl)benzene-1,2-diol?
3,6-bis(2-methylheptan-2-yl)benzene-1,2-diol has a molecular weight of 334.54 g/mol, XLogP of 6.81, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(2-methylheptan-2-yl)benzene-1,2-diol is sourced from PubChem (CID 54503359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).