bis(2-ethylhexyl) cyclohex-3-ene-1,2-dicarboxylate;cyclohex-3-ene-1,2-dicarboxylic acid

C32H52O8 — CID 158794518

IUPACbis(2-ethylhexyl) cyclohex-3-ene-1,2-dicarboxylate;cyclohex-3-ene-1,2-dicarboxylic acid
SMILESCCCCC(CC)COC(=O)C1C=CCCC1C(=O)OCC(CC)CCCC.O=C(O)C1C=CCCC1C(=O)O
InChIInChI=1S/C24H42O4.C8H10O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2;9-7(10)5-3-1-2-4-6(5)8(11)12/h11,15,19-22H,5-10,12-14,16-18H2,1-4H3;1,3,5-6H,2,4H2,(H,9,10)(H,11,12)
InChIKeyISRULZCAACSEHK-UHFFFAOYSA-N
MW564.76 g/mol
LogP6.83
Rot. Bonds16

About bis(2-ethylhexyl) cyclohex-3-ene-1,2-dicarboxylate;cyclohex-3-ene-1,2-dicarboxylic acid

bis(2-ethylhexyl) cyclohex-3-ene-1,2-dicarboxylate;cyclohex-3-ene-1,2-dicarboxylic acid (PubChem CID 158794518) has the molecular formula C32H52O8 and a molecular weight of 564.76 g/mol. Its IUPAC name is bis(2-ethylhexyl) cyclohex-3-ene-1,2-dicarboxylate;cyclohex-3-ene-1,2-dicarboxylic acid.

Molecular Properties

Compound Namebis(2-ethylhexyl) cyclohex-3-ene-1,2-dicarboxylate;cyclohex-3-ene-1,2-dicarboxylic acid
PubChem CID158794518
Molecular FormulaC32H52O8
Molecular Weight564.76 g/mol
Exact Mass564.37
IUPAC Namebis(2-ethylhexyl) cyclohex-3-ene-1,2-dicarboxylate;cyclohex-3-ene-1,2-dicarboxylic acid
SMILESCCCCC(CC)COC(=O)C1C=CCCC1C(=O)OCC(CC)CCCC.O=C(O)C1C=CCCC1C(=O)O
InChIInChI=1S/C24H42O4.C8H10O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2;9-7(10)5-3-1-2-4-6(5)8(11)12/h11,15,19-22H,5-10,12-14,16-18H2,1-4H3;1,3,5-6H,2,4H2,(H,9,10)(H,11,12)
InChIKeyISRULZCAACSEHK-UHFFFAOYSA-N
XLogP6.83
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.76
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze bis(2-ethylhexyl) cyclohex-3-ene-1,2-dicarboxylate;cyclohex-3-ene-1,2-dicarboxylic 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

2-undecoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 150563699
didodecyl cyclohex-3-ene-1,2-dicarboxylate
CID 101298203
2-O-(2-methylpropyl) 1-O-tetradecyl cyclohex-3-ene-1,2-dicarboxylate
CID 152705261
2-O-(7-methyloctyl) 1-O-tridecyl cyclohex-3-ene-1,2-dicarboxylate
CID 151490807
tris(2-ethylhexyl) cyclopentane-1,2,4-tricarboxylate
CID 174160323
4-(2-ethylhexoxycarbonyl)-7-oxabicyclo[4.1.0]hept-5-ene-3-carboxylic acid
CID 175018771
6-butoxycarbonylcyclohex-2-ene-1-carboperoxoic acid
CID 160859102
CID 158982455
CID 158982455
2-(2-methoxypent-3-enoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 152655478
bis(2-hexyldecyl) 4-methylcyclohexane-1,2-dicarboxylate
CID 139913117
1-O-(2-ethylhexyl) 4-O-propan-2-yl cyclohexane-1,4-dicarboxylate
CID 66984605
2-ethylhexyl 2-methylpiperidine-4-carboxylate
CID 106743792

Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl) cyclohex-3-ene-1,2-dicarboxylate;cyclohex-3-ene-1,2-dicarboxylic acid?
The IUPAC name of bis(2-ethylhexyl) cyclohex-3-ene-1,2-dicarboxylate;cyclohex-3-ene-1,2-dicarboxylic acid (CID 158794518) is bis(2-ethylhexyl) cyclohex-3-ene-1,2-dicarboxylate;cyclohex-3-ene-1,2-dicarboxylic acid.
What is the SMILES notation for bis(2-ethylhexyl) cyclohex-3-ene-1,2-dicarboxylate;cyclohex-3-ene-1,2-dicarboxylic acid?
The canonical SMILES for bis(2-ethylhexyl) cyclohex-3-ene-1,2-dicarboxylate;cyclohex-3-ene-1,2-dicarboxylic acid is CCCCC(CC)COC(=O)C1C=CCCC1C(=O)OCC(CC)CCCC.O=C(O)C1C=CCCC1C(=O)O.
What is the InChIKey of bis(2-ethylhexyl) cyclohex-3-ene-1,2-dicarboxylate;cyclohex-3-ene-1,2-dicarboxylic acid?
The InChIKey is ISRULZCAACSEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O4.C8H10O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2;9-7(10)5-3-1-2-4-6(5)8(11)12/h11,15,19-22H,5-10,12-14,16-18H2,1-4H3;1,3,5-6H,2,4H2,(H,9,10)(H,11,12).
What are the key properties of bis(2-ethylhexyl) cyclohex-3-ene-1,2-dicarboxylate;cyclohex-3-ene-1,2-dicarboxylic acid?
bis(2-ethylhexyl) cyclohex-3-ene-1,2-dicarboxylate;cyclohex-3-ene-1,2-dicarboxylic acid has a molecular weight of 564.76 g/mol, XLogP of 6.83, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl) cyclohex-3-ene-1,2-dicarboxylate;cyclohex-3-ene-1,2-dicarboxylic acid is sourced from PubChem (CID 158794518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).