2-hexyl-2-propan-2-ylpropane-1,3-diol

C12H26O2 — CID 79450743

IUPAC2-hexyl-2-propan-2-ylpropane-1,3-diol
SMILESCCCCCCC(CO)(CO)C(C)C
InChIInChI=1S/C12H26O2/c1-4-5-6-7-8-12(9-13,10-14)11(2)3/h11,13-14H,4-10H2,1-3H3
InChIKeyOAZMSUDWXOBLFQ-UHFFFAOYSA-N
MW202.34 g/mol
LogP2.58
Rot. Bonds8

About 2-hexyl-2-propan-2-ylpropane-1,3-diol

2-hexyl-2-propan-2-ylpropane-1,3-diol (PubChem CID 79450743) has the molecular formula C12H26O2 and a molecular weight of 202.34 g/mol. Its IUPAC name is 2-hexyl-2-propan-2-ylpropane-1,3-diol.

Molecular Properties

Compound Name2-hexyl-2-propan-2-ylpropane-1,3-diol
PubChem CID79450743
Molecular FormulaC12H26O2
Molecular Weight202.34 g/mol
Exact Mass202.19
IUPAC Name2-hexyl-2-propan-2-ylpropane-1,3-diol
SMILESCCCCCCC(CO)(CO)C(C)C
InChIInChI=1S/C12H26O2/c1-4-5-6-7-8-12(9-13,10-14)11(2)3/h11,13-14H,4-10H2,1-3H3
InChIKeyOAZMSUDWXOBLFQ-UHFFFAOYSA-N
XLogP2.58
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.34
LogP ≤ 52.58
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-heptyl-2-propan-2-ylpropane-1,3-diol
CID 79450915
2-decyl-2-propan-2-ylpropane-1,3-diol
CID 79450466
3,3-diethyl-2-methyldodecane
CID 151072312
5-ethyl-5-propan-2-yltetradecane
CID 123207557
2,3,3-trimethyloctadecane
CID 90966938
2-heptadecan-2-yl-2-(hydroxymethyl)propane-1,3-diol
CID 175092551
4-amino-2,2-dipentylbutane-1,3-diol
CID 88820796
2,2-di(undecyl)tridecan-1-ol
CID 176610401
2,2-dioctyldecan-1-ol
CID 87374856
10,10-di(propan-2-yl)octacosane
CID 152510996
2-methyl-2-propyldecan-1-ol
CID 66025468
2,2-diethyloctane-1,1-diol
CID 18324063

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-2-propan-2-ylpropane-1,3-diol?
The IUPAC name of 2-hexyl-2-propan-2-ylpropane-1,3-diol (CID 79450743) is 2-hexyl-2-propan-2-ylpropane-1,3-diol.
What is the SMILES notation for 2-hexyl-2-propan-2-ylpropane-1,3-diol?
The canonical SMILES for 2-hexyl-2-propan-2-ylpropane-1,3-diol is CCCCCCC(CO)(CO)C(C)C.
What is the InChIKey of 2-hexyl-2-propan-2-ylpropane-1,3-diol?
The InChIKey is OAZMSUDWXOBLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O2/c1-4-5-6-7-8-12(9-13,10-14)11(2)3/h11,13-14H,4-10H2,1-3H3.
What are the key properties of 2-hexyl-2-propan-2-ylpropane-1,3-diol?
2-hexyl-2-propan-2-ylpropane-1,3-diol has a molecular weight of 202.34 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-2-propan-2-ylpropane-1,3-diol is sourced from PubChem (CID 79450743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).