1-O-dodecyl 5-O-ethyl 4-ethyl-2,2-dimethylpentanedioate

C23H44O4 — CID 59893524

IUPAC1-O-dodecyl 5-O-ethyl 4-ethyl-2,2-dimethylpentanedioate
SMILESCCCCCCCCCCCCOC(=O)C(C)(C)CC(CC)C(=O)OCC
InChIInChI=1S/C23H44O4/c1-6-9-10-11-12-13-14-15-16-17-18-27-22(25)23(4,5)19-20(7-2)21(24)26-8-3/h20H,6-19H2,1-5H3
InChIKeyUEGVCRFHOCKIDH-UHFFFAOYSA-N
MW384.60 g/mol
LogP6.46
Rot. Bonds17

About 1-O-dodecyl 5-O-ethyl 4-ethyl-2,2-dimethylpentanedioate

1-O-dodecyl 5-O-ethyl 4-ethyl-2,2-dimethylpentanedioate (PubChem CID 59893524) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is 1-O-dodecyl 5-O-ethyl 4-ethyl-2,2-dimethylpentanedioate.

Molecular Properties

Compound Name1-O-dodecyl 5-O-ethyl 4-ethyl-2,2-dimethylpentanedioate
PubChem CID59893524
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Name1-O-dodecyl 5-O-ethyl 4-ethyl-2,2-dimethylpentanedioate
SMILESCCCCCCCCCCCCOC(=O)C(C)(C)CC(CC)C(=O)OCC
InChIInChI=1S/C23H44O4/c1-6-9-10-11-12-13-14-15-16-17-18-27-22(25)23(4,5)19-20(7-2)21(24)26-8-3/h20H,6-19H2,1-5H3
InChIKeyUEGVCRFHOCKIDH-UHFFFAOYSA-N
XLogP6.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 56.46
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

tridecyl 2,2-dimethylbutanoate
CID 59651442
nonadecyl 2-ethylbutanoate
CID 91709791
icosyl 2-ethylbutanoate
CID 91709792
6-O-decyl 1-O-octyl (4R)-2,2,4-trimethylhexanedioate
CID 3084706
decyl 3-ethoxy-2,2-dimethylpropanoate
CID 175299622
hexadecyl 2-ethyldecanoate
CID 22665192
decyl 2-ethyldecanoate
CID 22665194
heptyl 2,2-dimethylpentanoate
CID 138486216
pentyl 2,2-dimethylbutanoate
CID 59940538
ethyl 2-ethyldocosanoate
CID 175304380
6-decoxy-3,5,5-trimethyl-6-oxohexanoate
CID 71331480
1-O-hexyl 3-O-tridecyl 2,2-dimethylpropanedioate
CID 91699185

Frequently Asked Questions

What is the IUPAC name of 1-O-dodecyl 5-O-ethyl 4-ethyl-2,2-dimethylpentanedioate?
The IUPAC name of 1-O-dodecyl 5-O-ethyl 4-ethyl-2,2-dimethylpentanedioate (CID 59893524) is 1-O-dodecyl 5-O-ethyl 4-ethyl-2,2-dimethylpentanedioate.
What is the SMILES notation for 1-O-dodecyl 5-O-ethyl 4-ethyl-2,2-dimethylpentanedioate?
The canonical SMILES for 1-O-dodecyl 5-O-ethyl 4-ethyl-2,2-dimethylpentanedioate is CCCCCCCCCCCCOC(=O)C(C)(C)CC(CC)C(=O)OCC.
What is the InChIKey of 1-O-dodecyl 5-O-ethyl 4-ethyl-2,2-dimethylpentanedioate?
The InChIKey is UEGVCRFHOCKIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O4/c1-6-9-10-11-12-13-14-15-16-17-18-27-22(25)23(4,5)19-20(7-2)21(24)26-8-3/h20H,6-19H2,1-5H3.
What are the key properties of 1-O-dodecyl 5-O-ethyl 4-ethyl-2,2-dimethylpentanedioate?
1-O-dodecyl 5-O-ethyl 4-ethyl-2,2-dimethylpentanedioate has a molecular weight of 384.60 g/mol, XLogP of 6.46, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-dodecyl 5-O-ethyl 4-ethyl-2,2-dimethylpentanedioate is sourced from PubChem (CID 59893524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).