10-O-(2-ethylhexyl) 1-O-(2-phenylethyl) decanedioate

C26H42O4 — CID 118967604

IUPAC10-O-(2-ethylhexyl) 1-O-(2-phenylethyl) decanedioate
SMILESCCCCC(CC)COC(=O)CCCCCCCCC(=O)OCCc1ccccc1
InChIInChI=1S/C26H42O4/c1-3-5-15-23(4-2)22-30-26(28)19-14-9-7-6-8-13-18-25(27)29-21-20-24-16-11-10-12-17-24/h10-12,16-17,23H,3-9,13-15,18-22H2,1-2H3
InChIKeyBAZMBBLEKIIDFA-UHFFFAOYSA-N
MW418.62 g/mol
LogP6.65
Rot. Bonds18

About 10-O-(2-ethylhexyl) 1-O-(2-phenylethyl) decanedioate

10-O-(2-ethylhexyl) 1-O-(2-phenylethyl) decanedioate (PubChem CID 118967604) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is 10-O-(2-ethylhexyl) 1-O-(2-phenylethyl) decanedioate.

Molecular Properties

Compound Name10-O-(2-ethylhexyl) 1-O-(2-phenylethyl) decanedioate
PubChem CID118967604
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Name10-O-(2-ethylhexyl) 1-O-(2-phenylethyl) decanedioate
SMILESCCCCC(CC)COC(=O)CCCCCCCCC(=O)OCCc1ccccc1
InChIInChI=1S/C26H42O4/c1-3-5-15-23(4-2)22-30-26(28)19-14-9-7-6-8-13-18-25(27)29-21-20-24-16-11-10-12-17-24/h10-12,16-17,23H,3-9,13-15,18-22H2,1-2H3
InChIKeyBAZMBBLEKIIDFA-UHFFFAOYSA-N
XLogP6.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 10-O-(2-ethylhexyl) 1-O-(2-phenylethyl) decanedioate 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

2-octyldecyl 4-phenylbutanoate
CID 129279236
2-decyldodecyl 4-phenylbutanoate
CID 129279275
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
bis(2-ethylhexyl) decanedioate;dinonyl hexanedioate
CID 23616703
7-O-(2-ethylhexyl) 1-O-tetradecyl heptanedioate
CID 91717937
6-O-(2-ethylhexyl) 1-O-tetradecyl hexanedioate
CID 91713297
bis(2-ethylhexyl) 2-benzylhexanedioate
CID 140633299
1-O-nonyl 5-O-(2-phenylethyl) pentanedioate
CID 91703318
1-O-decyl 5-O-(2-phenylethyl) pentanedioate
CID 91703319
1-O-[2-(2-butoxyethoxy)ethyl] 6-O-(2-ethylhexyl) hexanedioate
CID 141478579
2-ethylhexyl 9-(3-ethylheptanoyloxy)nonanoate
CID 13071650

Frequently Asked Questions

What is the IUPAC name of 10-O-(2-ethylhexyl) 1-O-(2-phenylethyl) decanedioate?
The IUPAC name of 10-O-(2-ethylhexyl) 1-O-(2-phenylethyl) decanedioate (CID 118967604) is 10-O-(2-ethylhexyl) 1-O-(2-phenylethyl) decanedioate.
What is the SMILES notation for 10-O-(2-ethylhexyl) 1-O-(2-phenylethyl) decanedioate?
The canonical SMILES for 10-O-(2-ethylhexyl) 1-O-(2-phenylethyl) decanedioate is CCCCC(CC)COC(=O)CCCCCCCCC(=O)OCCc1ccccc1.
What is the InChIKey of 10-O-(2-ethylhexyl) 1-O-(2-phenylethyl) decanedioate?
The InChIKey is BAZMBBLEKIIDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O4/c1-3-5-15-23(4-2)22-30-26(28)19-14-9-7-6-8-13-18-25(27)29-21-20-24-16-11-10-12-17-24/h10-12,16-17,23H,3-9,13-15,18-22H2,1-2H3.
What are the key properties of 10-O-(2-ethylhexyl) 1-O-(2-phenylethyl) decanedioate?
10-O-(2-ethylhexyl) 1-O-(2-phenylethyl) decanedioate has a molecular weight of 418.62 g/mol, XLogP of 6.65, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-(2-ethylhexyl) 1-O-(2-phenylethyl) decanedioate is sourced from PubChem (CID 118967604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).