2-[2,2,2-tri(cyclodecyl)ethylidene]butanedioic acid

C36H62O4 — CID 70170187

IUPAC2-[2,2,2-tri(cyclodecyl)ethylidene]butanedioic acid
SMILESO=C(O)CC(=CC(C1CCCCCCCCC1)(C1CCCCCCCCC1)C1CCCCCCCCC1)C(=O)O
InChIInChI=1S/C36H62O4/c37-34(38)28-30(35(39)40)29-36(31-22-16-10-4-1-5-11-17-23-31,32-24-18-12-6-2-7-13-19-25-32)33-26-20-14-8-3-9-15-21-27-33/h29,31-33H,1-28H2,(H,37,38)(H,39,40)
InChIKeyAFPVNCXZXLKELM-UHFFFAOYSA-N
MW558.89 g/mol
LogP10.88
Rot. Bonds7

About 2-[2,2,2-tri(cyclodecyl)ethylidene]butanedioic acid

2-[2,2,2-tri(cyclodecyl)ethylidene]butanedioic acid (PubChem CID 70170187) has the molecular formula C36H62O4 and a molecular weight of 558.89 g/mol. Its IUPAC name is 2-[2,2,2-tri(cyclodecyl)ethylidene]butanedioic acid.

Molecular Properties

Compound Name2-[2,2,2-tri(cyclodecyl)ethylidene]butanedioic acid
PubChem CID70170187
Molecular FormulaC36H62O4
Molecular Weight558.89 g/mol
Exact Mass558.46
IUPAC Name2-[2,2,2-tri(cyclodecyl)ethylidene]butanedioic acid
SMILESO=C(O)CC(=CC(C1CCCCCCCCC1)(C1CCCCCCCCC1)C1CCCCCCCCC1)C(=O)O
InChIInChI=1S/C36H62O4/c37-34(38)28-30(35(39)40)29-36(31-22-16-10-4-1-5-11-17-23-31,32-24-18-12-6-2-7-13-19-25-32)33-26-20-14-8-3-9-15-21-27-33/h29,31-33H,1-28H2,(H,37,38)(H,39,40)
InChIKeyAFPVNCXZXLKELM-UHFFFAOYSA-N
XLogP10.88
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.89
LogP ≤ 510.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[2,2,2-tri(cyclodecyl)ethylidene]butanedioic acid 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

(2Z)-2-(2,2-dimethylpropylidene)butanedioic acid
CID 89292374
cycloheptylcycloheptane;2-methylidenebutanedioic acid
CID 175019086
dicyclohexylmethanediamine;hexanedioic acid
CID 70400828
(Z)-2-(2-cyclohexylethyl)pent-2-enedioic acid
CID 125487378
5-cyclohexyl-5-methylnonanediamide
CID 70542890
3-cyclopentyl-3-hydroxypent-4-enoic acid
CID 46835646
(2Z)-2-(fluoromethylidene)butanedioic acid
CID 155605654
3-cyclopentyl-4-hydroxy-3-methylbutanoic acid
CID 105442131
3-(cyclopentylmethylidene)pentanedioic acid
CID 57132240
but-2-ene-1,2,4-tricarboxylic acid
CID 57041970
2,2-di(cyclododecyl)dodecanedioic acid
CID 121470791
2-(4-cyclohexylbutanoylamino)acetic acid
CID 15704415

Frequently Asked Questions

What is the IUPAC name of 2-[2,2,2-tri(cyclodecyl)ethylidene]butanedioic acid?
The IUPAC name of 2-[2,2,2-tri(cyclodecyl)ethylidene]butanedioic acid (CID 70170187) is 2-[2,2,2-tri(cyclodecyl)ethylidene]butanedioic acid.
What is the SMILES notation for 2-[2,2,2-tri(cyclodecyl)ethylidene]butanedioic acid?
The canonical SMILES for 2-[2,2,2-tri(cyclodecyl)ethylidene]butanedioic acid is O=C(O)CC(=CC(C1CCCCCCCCC1)(C1CCCCCCCCC1)C1CCCCCCCCC1)C(=O)O.
What is the InChIKey of 2-[2,2,2-tri(cyclodecyl)ethylidene]butanedioic acid?
The InChIKey is AFPVNCXZXLKELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H62O4/c37-34(38)28-30(35(39)40)29-36(31-22-16-10-4-1-5-11-17-23-31,32-24-18-12-6-2-7-13-19-25-32)33-26-20-14-8-3-9-15-21-27-33/h29,31-33H,1-28H2,(H,37,38)(H,39,40).
What are the key properties of 2-[2,2,2-tri(cyclodecyl)ethylidene]butanedioic acid?
2-[2,2,2-tri(cyclodecyl)ethylidene]butanedioic acid has a molecular weight of 558.89 g/mol, XLogP of 10.88, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2,2-tri(cyclodecyl)ethylidene]butanedioic acid is sourced from PubChem (CID 70170187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).