[4-(2-ethylhexyl)-3,4-di(propanoyloxy)cyclohexyl] propanoate

C23H40O6 — CID 175357650

IUPAC[4-(2-ethylhexyl)-3,4-di(propanoyloxy)cyclohexyl] propanoate
SMILESCCCCC(CC)CC1(OC(=O)CC)CCC(OC(=O)CC)CC1OC(=O)CC
InChIInChI=1S/C23H40O6/c1-6-11-12-17(7-2)16-23(29-22(26)10-5)14-13-18(27-20(24)8-3)15-19(23)28-21(25)9-4/h17-19H,6-16H2,1-5H3
InChIKeyCFDXEERQUWDMNZ-UHFFFAOYSA-N
MW412.57 g/mol
LogP5.11
Rot. Bonds12

About [4-(2-ethylhexyl)-3,4-di(propanoyloxy)cyclohexyl] propanoate

[4-(2-ethylhexyl)-3,4-di(propanoyloxy)cyclohexyl] propanoate (PubChem CID 175357650) has the molecular formula C23H40O6 and a molecular weight of 412.57 g/mol. Its IUPAC name is [4-(2-ethylhexyl)-3,4-di(propanoyloxy)cyclohexyl] propanoate.

Molecular Properties

Compound Name[4-(2-ethylhexyl)-3,4-di(propanoyloxy)cyclohexyl] propanoate
PubChem CID175357650
Molecular FormulaC23H40O6
Molecular Weight412.57 g/mol
Exact Mass412.28
IUPAC Name[4-(2-ethylhexyl)-3,4-di(propanoyloxy)cyclohexyl] propanoate
SMILESCCCCC(CC)CC1(OC(=O)CC)CCC(OC(=O)CC)CC1OC(=O)CC
InChIInChI=1S/C23H40O6/c1-6-11-12-17(7-2)16-23(29-22(26)10-5)14-13-18(27-20(24)8-3)15-19(23)28-21(25)9-4/h17-19H,6-16H2,1-5H3
InChIKeyCFDXEERQUWDMNZ-UHFFFAOYSA-N
XLogP5.11
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [4-(2-ethylhexyl)-3,4-di(propanoyloxy)cyclohexyl] propanoate 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

[3,5-di(propanoyloxy)-3-(2-propylheptyl)cyclohexyl] propanoate
CID 175138708
methyl 1-(ethylamino)-3-(2-ethylhexoxy)cyclopentane-1-carboxylate
CID 79646979
1-(2-ethylhexyl)cyclopropan-1-amine
CID 66024000
ethyl 3-(2-ethylhexoxy)-1-(methylamino)cyclopentane-1-carboxylate
CID 79646983
bis(2-ethylhexyl propanoate);hydroxylamine
CID 88651509
1-(2-ethylhexyl)-4-methylcyclohexan-1-amine
CID 63407642
2-ethyltridecyl propanoate
CID 172787512
[1-(2-ethylhexyl)-5-oxopyrrolidin-3-yl] pentanoate
CID 174696652
(3,3-dimethylcyclohexyl) propanoate
CID 12653241
cyclohexyl 3-dodecylheptadecanoate
CID 23148804
2,3-dihydroxypropanoyl 3-ethylheptanoate
CID 176896518
3-(2-ethylhexyl)-3-methylcyclopentan-1-ol
CID 116539984

Frequently Asked Questions

What is the IUPAC name of [4-(2-ethylhexyl)-3,4-di(propanoyloxy)cyclohexyl] propanoate?
The IUPAC name of [4-(2-ethylhexyl)-3,4-di(propanoyloxy)cyclohexyl] propanoate (CID 175357650) is [4-(2-ethylhexyl)-3,4-di(propanoyloxy)cyclohexyl] propanoate.
What is the SMILES notation for [4-(2-ethylhexyl)-3,4-di(propanoyloxy)cyclohexyl] propanoate?
The canonical SMILES for [4-(2-ethylhexyl)-3,4-di(propanoyloxy)cyclohexyl] propanoate is CCCCC(CC)CC1(OC(=O)CC)CCC(OC(=O)CC)CC1OC(=O)CC.
What is the InChIKey of [4-(2-ethylhexyl)-3,4-di(propanoyloxy)cyclohexyl] propanoate?
The InChIKey is CFDXEERQUWDMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O6/c1-6-11-12-17(7-2)16-23(29-22(26)10-5)14-13-18(27-20(24)8-3)15-19(23)28-21(25)9-4/h17-19H,6-16H2,1-5H3.
What are the key properties of [4-(2-ethylhexyl)-3,4-di(propanoyloxy)cyclohexyl] propanoate?
[4-(2-ethylhexyl)-3,4-di(propanoyloxy)cyclohexyl] propanoate has a molecular weight of 412.57 g/mol, XLogP of 5.11, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-ethylhexyl)-3,4-di(propanoyloxy)cyclohexyl] propanoate is sourced from PubChem (CID 175357650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).