(3-hexanoyloxy-2,2,4-trimethylpentyl) hexanoate

C20H38O4 — CID 91382108

IUPAC(3-hexanoyloxy-2,2,4-trimethylpentyl) hexanoate
SMILESCCCCCC(=O)OCC(C)(C)C(OC(=O)CCCCC)C(C)C
InChIInChI=1S/C20H38O4/c1-7-9-11-13-17(21)23-15-20(5,6)19(16(3)4)24-18(22)14-12-10-8-2/h16,19H,7-15H2,1-6H3
InChIKeyHWHDAQKPKAZFAQ-UHFFFAOYSA-N
MW342.52 g/mol
LogP5.28
Rot. Bonds13

About (3-hexanoyloxy-2,2,4-trimethylpentyl) hexanoate

(3-hexanoyloxy-2,2,4-trimethylpentyl) hexanoate (PubChem CID 91382108) has the molecular formula C20H38O4 and a molecular weight of 342.52 g/mol. Its IUPAC name is (3-hexanoyloxy-2,2,4-trimethylpentyl) hexanoate.

Molecular Properties

Compound Name(3-hexanoyloxy-2,2,4-trimethylpentyl) hexanoate
PubChem CID91382108
Molecular FormulaC20H38O4
Molecular Weight342.52 g/mol
Exact Mass342.28
IUPAC Name(3-hexanoyloxy-2,2,4-trimethylpentyl) hexanoate
SMILESCCCCCC(=O)OCC(C)(C)C(OC(=O)CCCCC)C(C)C
InChIInChI=1S/C20H38O4/c1-7-9-11-13-17(21)23-15-20(5,6)19(16(3)4)24-18(22)14-12-10-8-2/h16,19H,7-15H2,1-6H3
InChIKeyHWHDAQKPKAZFAQ-UHFFFAOYSA-N
XLogP5.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2,2,4-trimethyl-3-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate
CID 20838425
[(3R)-3-hydroxy-2,2,4-trimethylpentyl] nonanoate
CID 3085637
(2,2-dimethyl-3-octanoyloxypropyl) dodecanoate
CID 177419977
(2,2-dimethyl-3-nonanoyloxypropyl) decanoate
CID 123293931
(3-heptanoyloxy-2,2-dimethylpropyl) dodecanoate
CID 177474266
(2,2-dimethyl-3-tetradecanoyloxypropyl) tetradecanoate
CID 23049745
(2,2-dimethyl-3-octanoyloxypropyl) decanoate
CID 22565008
2,2-dimethylpropyl tetradecanoate
CID 14402139
[2-methyl-3-pentadecanoyloxy-2-(pentadecanoyloxymethyl)propyl] pentadecanoate
CID 102240326
2,2,4-trimethylpentyl dodecanoate
CID 3018230
bis(2,2,3-trimethylpentyl) octanedioate
CID 163469498
[2,4-dimethyl-2-(nonanoyloxymethyl)-3-oxopentyl] nonanoate
CID 171426049

Frequently Asked Questions

What is the IUPAC name of (3-hexanoyloxy-2,2,4-trimethylpentyl) hexanoate?
The IUPAC name of (3-hexanoyloxy-2,2,4-trimethylpentyl) hexanoate (CID 91382108) is (3-hexanoyloxy-2,2,4-trimethylpentyl) hexanoate.
What is the SMILES notation for (3-hexanoyloxy-2,2,4-trimethylpentyl) hexanoate?
The canonical SMILES for (3-hexanoyloxy-2,2,4-trimethylpentyl) hexanoate is CCCCCC(=O)OCC(C)(C)C(OC(=O)CCCCC)C(C)C.
What is the InChIKey of (3-hexanoyloxy-2,2,4-trimethylpentyl) hexanoate?
The InChIKey is HWHDAQKPKAZFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4/c1-7-9-11-13-17(21)23-15-20(5,6)19(16(3)4)24-18(22)14-12-10-8-2/h16,19H,7-15H2,1-6H3.
What are the key properties of (3-hexanoyloxy-2,2,4-trimethylpentyl) hexanoate?
(3-hexanoyloxy-2,2,4-trimethylpentyl) hexanoate has a molecular weight of 342.52 g/mol, XLogP of 5.28, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hexanoyloxy-2,2,4-trimethylpentyl) hexanoate is sourced from PubChem (CID 91382108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).