4-O-decan-2-yl 1-O-(2-phenylethyl) butanedioate

C22H34O4 — CID 91703220

IUPAC4-O-decan-2-yl 1-O-(2-phenylethyl) butanedioate
SMILESCCCCCCCCC(C)OC(=O)CCC(=O)OCCc1ccccc1
InChIInChI=1S/C22H34O4/c1-3-4-5-6-7-9-12-19(2)26-22(24)16-15-21(23)25-18-17-20-13-10-8-11-14-20/h8,10-11,13-14,19H,3-7,9,12,15-18H2,1-2H3
InChIKeyQXMVPIFMZSYHEZ-UHFFFAOYSA-N
MW362.51 g/mol
LogP5.23
Rot. Bonds14

About 4-O-decan-2-yl 1-O-(2-phenylethyl) butanedioate

4-O-decan-2-yl 1-O-(2-phenylethyl) butanedioate (PubChem CID 91703220) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 4-O-decan-2-yl 1-O-(2-phenylethyl) butanedioate.

Molecular Properties

Compound Name4-O-decan-2-yl 1-O-(2-phenylethyl) butanedioate
PubChem CID91703220
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name4-O-decan-2-yl 1-O-(2-phenylethyl) butanedioate
SMILESCCCCCCCCC(C)OC(=O)CCC(=O)OCCc1ccccc1
InChIInChI=1S/C22H34O4/c1-3-4-5-6-7-9-12-19(2)26-22(24)16-15-21(23)25-18-17-20-13-10-8-11-14-20/h8,10-11,13-14,19H,3-7,9,12,15-18H2,1-2H3
InChIKeyQXMVPIFMZSYHEZ-UHFFFAOYSA-N
XLogP5.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-O-decan-2-yl 1-O-(2-phenylethyl) butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-4-phenylbutan-2-yl] dodecanoate
CID 101268268
4-O-decan-2-yl 1-O-tetradecyl butanedioate
CID 91710519
1-O-decyl 5-O-(2-phenylethyl) pentanedioate
CID 91703319
1-O-nonyl 5-O-(2-phenylethyl) pentanedioate
CID 91703318
1-O-dodecyl 4-O-hexan-2-yl butanedioate
CID 91702276
2-methylnonyl 9-phenylnonanoate
CID 153439717
6-O-heptan-2-yl 1-O-undecyl hexanedioate
CID 87947854
6-O-octan-2-yl 1-O-tetradecyl hexanedioate
CID 91714170
5-O-heptan-2-yl 1-O-tetradecyl pentanedioate
CID 91707759
5-O-octan-2-yl 1-O-octyl pentanedioate
CID 91706142
1-O-butyl 5-O-octan-2-yl pentanedioate
CID 91708573
5-nonanoyloxyhexyl nonanoate
CID 87588182

Frequently Asked Questions

What is the IUPAC name of 4-O-decan-2-yl 1-O-(2-phenylethyl) butanedioate?
The IUPAC name of 4-O-decan-2-yl 1-O-(2-phenylethyl) butanedioate (CID 91703220) is 4-O-decan-2-yl 1-O-(2-phenylethyl) butanedioate.
What is the SMILES notation for 4-O-decan-2-yl 1-O-(2-phenylethyl) butanedioate?
The canonical SMILES for 4-O-decan-2-yl 1-O-(2-phenylethyl) butanedioate is CCCCCCCCC(C)OC(=O)CCC(=O)OCCc1ccccc1.
What is the InChIKey of 4-O-decan-2-yl 1-O-(2-phenylethyl) butanedioate?
The InChIKey is QXMVPIFMZSYHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-3-4-5-6-7-9-12-19(2)26-22(24)16-15-21(23)25-18-17-20-13-10-8-11-14-20/h8,10-11,13-14,19H,3-7,9,12,15-18H2,1-2H3.
What are the key properties of 4-O-decan-2-yl 1-O-(2-phenylethyl) butanedioate?
4-O-decan-2-yl 1-O-(2-phenylethyl) butanedioate has a molecular weight of 362.51 g/mol, XLogP of 5.23, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-decan-2-yl 1-O-(2-phenylethyl) butanedioate is sourced from PubChem (CID 91703220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).