(1-hydroxy-2,2-dimethylpropyl) octanoate

C13H26O3 — CID 141028635

IUPAC(1-hydroxy-2,2-dimethylpropyl) octanoate
SMILESCCCCCCCC(=O)OC(O)C(C)(C)C
InChIInChI=1S/C13H26O3/c1-5-6-7-8-9-10-11(14)16-12(15)13(2,3)4/h12,15H,5-10H2,1-4H3
InChIKeyZGUOKHVGVBCINU-UHFFFAOYSA-N
MW230.35 g/mol
LogP3.25
Rot. Bonds7

About (1-hydroxy-2,2-dimethylpropyl) octanoate

(1-hydroxy-2,2-dimethylpropyl) octanoate (PubChem CID 141028635) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is (1-hydroxy-2,2-dimethylpropyl) octanoate.

Molecular Properties

Compound Name(1-hydroxy-2,2-dimethylpropyl) octanoate
PubChem CID141028635
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Name(1-hydroxy-2,2-dimethylpropyl) octanoate
SMILESCCCCCCCC(=O)OC(O)C(C)(C)C
InChIInChI=1S/C13H26O3/c1-5-6-7-8-9-10-11(14)16-12(15)13(2,3)4/h12,15H,5-10H2,1-4H3
InChIKeyZGUOKHVGVBCINU-UHFFFAOYSA-N
XLogP3.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

dihydroxymethyl nonanoate
CID 118275765
1-hydroxyethyl hexadecanoate
CID 87454687
azane;dihydroxymethyl octadecanoate
CID 174373244
1-hydroxyethyl decanoate
CID 176884014
[(2S)-3-methylbutan-2-yl] octanoate
CID 118411407
3-methylbutan-2-yl icosanoate
CID 58052123
4-hexadecanoyloxypentan-2-yl octadecanoate
CID 86056824
1-hydroxypropyl hexadecanoate
CID 20514368
1,1-dihydroxypropan-2-yl octadecanoate
CID 130277700
1-hydroxypropyl tetradecanoate
CID 20514336
2,4-dimethylpentan-3-yl decanoate
CID 58052157
1-hydroxypropyl icosanoate
CID 155673375

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-2,2-dimethylpropyl) octanoate?
The IUPAC name of (1-hydroxy-2,2-dimethylpropyl) octanoate (CID 141028635) is (1-hydroxy-2,2-dimethylpropyl) octanoate.
What is the SMILES notation for (1-hydroxy-2,2-dimethylpropyl) octanoate?
The canonical SMILES for (1-hydroxy-2,2-dimethylpropyl) octanoate is CCCCCCCC(=O)OC(O)C(C)(C)C.
What is the InChIKey of (1-hydroxy-2,2-dimethylpropyl) octanoate?
The InChIKey is ZGUOKHVGVBCINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3/c1-5-6-7-8-9-10-11(14)16-12(15)13(2,3)4/h12,15H,5-10H2,1-4H3.
What are the key properties of (1-hydroxy-2,2-dimethylpropyl) octanoate?
(1-hydroxy-2,2-dimethylpropyl) octanoate has a molecular weight of 230.35 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-2,2-dimethylpropyl) octanoate is sourced from PubChem (CID 141028635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).