5-(2-methylheptan-2-yl)benzene-1,3-diol

C14H22O2 — CID 12713057

IUPAC5-(2-methylheptan-2-yl)benzene-1,3-diol
SMILESCCCCCC(C)(C)c1cc(O)cc(O)c1
InChIInChI=1S/C14H22O2/c1-4-5-6-7-14(2,3)11-8-12(15)10-13(16)9-11/h8-10,15-16H,4-7H2,1-3H3
InChIKeyZQXKNTJUDCHFPK-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.96
Rot. Bonds5

About 5-(2-methylheptan-2-yl)benzene-1,3-diol

5-(2-methylheptan-2-yl)benzene-1,3-diol (PubChem CID 12713057) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 5-(2-methylheptan-2-yl)benzene-1,3-diol.

Molecular Properties

Compound Name5-(2-methylheptan-2-yl)benzene-1,3-diol
PubChem CID12713057
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name5-(2-methylheptan-2-yl)benzene-1,3-diol
SMILESCCCCCC(C)(C)c1cc(O)cc(O)c1
InChIInChI=1S/C14H22O2/c1-4-5-6-7-14(2,3)11-8-12(15)10-13(16)9-11/h8-10,15-16H,4-7H2,1-3H3
InChIKeyZQXKNTJUDCHFPK-UHFFFAOYSA-N
XLogP3.96
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6-diethyl-4-(2-methylheptan-2-yl)phenol
CID 91497422
2,6-ditert-butyl-4-(2-methylheptan-2-yl)phenol
CID 20549645
5,11,17,23,29,35,41,47-octakis(2-methyltridecan-2-yl)nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene-49,50,51,52,53,54,55,56-octol
CID 100978630
(E)-4-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]-4-oxobut-2-enoic acid
CID 163632477
5-(2-methyloctan-2-yl)benzene-1,3-diol;(4R)-1-methyl-4-propan-2-ylcyclohexene
CID 161151221
2-[8-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]octoxy]propane-1,3-diol
CID 56925871
2,5-bis(2-methylheptan-2-yl)phenol
CID 87703895
acetaldehyde;4-(2-methylheptan-2-yl)phenol
CID 87674929
4-(2-hydroxyheptan-2-yl)phenol
CID 83075318
5-(2-methylhex-5-en-2-yl)benzene-1,3-diol
CID 59984283
2-cyclohexyl-5-(2-methyloctan-2-yl)benzene-1,3-diol
CID 21087760
2-hydroxy-3,5-bis(2-methyloctan-2-yl)benzoic acid
CID 22345991

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylheptan-2-yl)benzene-1,3-diol?
The IUPAC name of 5-(2-methylheptan-2-yl)benzene-1,3-diol (CID 12713057) is 5-(2-methylheptan-2-yl)benzene-1,3-diol.
What is the SMILES notation for 5-(2-methylheptan-2-yl)benzene-1,3-diol?
The canonical SMILES for 5-(2-methylheptan-2-yl)benzene-1,3-diol is CCCCCC(C)(C)c1cc(O)cc(O)c1.
What is the InChIKey of 5-(2-methylheptan-2-yl)benzene-1,3-diol?
The InChIKey is ZQXKNTJUDCHFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-4-5-6-7-14(2,3)11-8-12(15)10-13(16)9-11/h8-10,15-16H,4-7H2,1-3H3.
What are the key properties of 5-(2-methylheptan-2-yl)benzene-1,3-diol?
5-(2-methylheptan-2-yl)benzene-1,3-diol has a molecular weight of 222.33 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylheptan-2-yl)benzene-1,3-diol is sourced from PubChem (CID 12713057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).