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

C13H28O2 — CID 79450915

IUPAC2-heptyl-2-propan-2-ylpropane-1,3-diol
SMILESCCCCCCCC(CO)(CO)C(C)C
InChIInChI=1S/C13H28O2/c1-4-5-6-7-8-9-13(10-14,11-15)12(2)3/h12,14-15H,4-11H2,1-3H3
InChIKeyRQISOPCZWTYHEN-UHFFFAOYSA-N
MW216.36 g/mol
LogP2.97
Rot. Bonds9

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

2-heptyl-2-propan-2-ylpropane-1,3-diol (PubChem CID 79450915) has the molecular formula C13H28O2 and a molecular weight of 216.36 g/mol. Its IUPAC name is 2-heptyl-2-propan-2-ylpropane-1,3-diol.

Molecular Properties

Compound Name2-heptyl-2-propan-2-ylpropane-1,3-diol
PubChem CID79450915
Molecular FormulaC13H28O2
Molecular Weight216.36 g/mol
Exact Mass216.21
IUPAC Name2-heptyl-2-propan-2-ylpropane-1,3-diol
SMILESCCCCCCCC(CO)(CO)C(C)C
InChIInChI=1S/C13H28O2/c1-4-5-6-7-8-9-13(10-14,11-15)12(2)3/h12,14-15H,4-11H2,1-3H3
InChIKeyRQISOPCZWTYHEN-UHFFFAOYSA-N
XLogP2.97
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.36
LogP ≤ 52.97
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-hexyl-2-propan-2-ylpropane-1,3-diol
CID 79450743
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-heptyl-2-propan-2-ylpropane-1,3-diol?
The IUPAC name of 2-heptyl-2-propan-2-ylpropane-1,3-diol (CID 79450915) is 2-heptyl-2-propan-2-ylpropane-1,3-diol.
What is the SMILES notation for 2-heptyl-2-propan-2-ylpropane-1,3-diol?
The canonical SMILES for 2-heptyl-2-propan-2-ylpropane-1,3-diol is CCCCCCCC(CO)(CO)C(C)C.
What is the InChIKey of 2-heptyl-2-propan-2-ylpropane-1,3-diol?
The InChIKey is RQISOPCZWTYHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O2/c1-4-5-6-7-8-9-13(10-14,11-15)12(2)3/h12,14-15H,4-11H2,1-3H3.
What are the key properties of 2-heptyl-2-propan-2-ylpropane-1,3-diol?
2-heptyl-2-propan-2-ylpropane-1,3-diol has a molecular weight of 216.36 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-2-propan-2-ylpropane-1,3-diol is sourced from PubChem (CID 79450915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).