[(3R)-3-hydroxy-2,2,4-trimethylpentyl] nonanoate

C17H34O3 — CID 3085637

IUPAC[(3R)-3-hydroxy-2,2,4-trimethylpentyl] nonanoate
SMILESCCCCCCCCC(=O)OCC(C)(C)[C@H](O)C(C)C
InChIInChI=1S/C17H34O3/c1-6-7-8-9-10-11-12-15(18)20-13-17(4,5)16(19)14(2)3/h14,16,19H,6-13H2,1-5H3/t16-/m1/s1
InChIKeyOZXNLUBSZYHHRF-MRXNPFEDSA-N
MW286.46 g/mol
LogP4.32
Rot. Bonds11

About [(3R)-3-hydroxy-2,2,4-trimethylpentyl] nonanoate

[(3R)-3-hydroxy-2,2,4-trimethylpentyl] nonanoate (PubChem CID 3085637) has the molecular formula C17H34O3 and a molecular weight of 286.46 g/mol. Its IUPAC name is [(3R)-3-hydroxy-2,2,4-trimethylpentyl] nonanoate.

Molecular Properties

Compound Name[(3R)-3-hydroxy-2,2,4-trimethylpentyl] nonanoate
PubChem CID3085637
Molecular FormulaC17H34O3
Molecular Weight286.46 g/mol
Exact Mass286.25
IUPAC Name[(3R)-3-hydroxy-2,2,4-trimethylpentyl] nonanoate
SMILESCCCCCCCCC(=O)OCC(C)(C)[C@H](O)C(C)C
InChIInChI=1S/C17H34O3/c1-6-7-8-9-10-11-12-15(18)20-13-17(4,5)16(19)14(2)3/h14,16,19H,6-13H2,1-5H3/t16-/m1/s1
InChIKeyOZXNLUBSZYHHRF-MRXNPFEDSA-N
XLogP4.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.46
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,4-trimethylpentyl dodecanoate
CID 3018230
(3-hexanoyloxy-2,2,4-trimethylpentyl) hexanoate
CID 91382108
(2,2-dimethyl-3-octanoyloxypropyl) dodecanoate
CID 177419977
(2,2-dimethyl-3-octanoyloxypropyl) decanoate
CID 22565008
(2,2-dimethyl-3-nonanoyloxypropyl) decanoate
CID 123293931
(3-heptanoyloxy-2,2-dimethylpropyl) dodecanoate
CID 177474266
(2,2-dimethyl-3-tetradecanoyloxypropyl) tetradecanoate
CID 23049745
[2-methyl-3-pentadecanoyloxy-2-(pentadecanoyloxymethyl)propyl] pentadecanoate
CID 102240326
2,2-dimethylpropyl tetradecanoate
CID 14402139
bis(2,2,3-trimethylpentyl) octanedioate
CID 163469498
8-hexadecanoyloxy-6-hydroxy-7,7-dimethyl-5-oxooctanoic acid
CID 157212171
[3-(10-hydroxyoctadecanoyloxy)-2,2-dimethylpropyl] 10-hydroxyoctadecanoate
CID 169276866

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-hydroxy-2,2,4-trimethylpentyl] nonanoate?
The IUPAC name of [(3R)-3-hydroxy-2,2,4-trimethylpentyl] nonanoate (CID 3085637) is [(3R)-3-hydroxy-2,2,4-trimethylpentyl] nonanoate.
What is the SMILES notation for [(3R)-3-hydroxy-2,2,4-trimethylpentyl] nonanoate?
The canonical SMILES for [(3R)-3-hydroxy-2,2,4-trimethylpentyl] nonanoate is CCCCCCCCC(=O)OCC(C)(C)[C@H](O)C(C)C.
What is the InChIKey of [(3R)-3-hydroxy-2,2,4-trimethylpentyl] nonanoate?
The InChIKey is OZXNLUBSZYHHRF-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H34O3/c1-6-7-8-9-10-11-12-15(18)20-13-17(4,5)16(19)14(2)3/h14,16,19H,6-13H2,1-5H3/t16-/m1/s1.
What are the key properties of [(3R)-3-hydroxy-2,2,4-trimethylpentyl] nonanoate?
[(3R)-3-hydroxy-2,2,4-trimethylpentyl] nonanoate has a molecular weight of 286.46 g/mol, XLogP of 4.32, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-hydroxy-2,2,4-trimethylpentyl] nonanoate is sourced from PubChem (CID 3085637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).