4-O-(2-ethylhexyl) 1-O-(2-methylpropyl) 1-prop-2-enoyloxycyclohexane-1,4-dicarboxylate

C23H38O6 — CID 174499423

IUPAC4-O-(2-ethylhexyl) 1-O-(2-methylpropyl) 1-prop-2-enoyloxycyclohexane-1,4-dicarboxylate
SMILESC=CC(=O)OC1(C(=O)OCC(C)C)CCC(C(=O)OCC(CC)CCCC)CC1
InChIInChI=1S/C23H38O6/c1-6-9-10-18(7-2)16-27-21(25)19-11-13-23(14-12-19,29-20(24)8-3)22(26)28-15-17(4)5/h8,17-19H,3,6-7,9-16H2,1-2,4-5H3
InChIKeyDKMHYFPUIDTTEC-UHFFFAOYSA-N
MW410.55 g/mol
LogP4.60
Rot. Bonds12

About 4-O-(2-ethylhexyl) 1-O-(2-methylpropyl) 1-prop-2-enoyloxycyclohexane-1,4-dicarboxylate

4-O-(2-ethylhexyl) 1-O-(2-methylpropyl) 1-prop-2-enoyloxycyclohexane-1,4-dicarboxylate (PubChem CID 174499423) has the molecular formula C23H38O6 and a molecular weight of 410.55 g/mol. Its IUPAC name is 4-O-(2-ethylhexyl) 1-O-(2-methylpropyl) 1-prop-2-enoyloxycyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-(2-ethylhexyl) 1-O-(2-methylpropyl) 1-prop-2-enoyloxycyclohexane-1,4-dicarboxylate
PubChem CID174499423
Molecular FormulaC23H38O6
Molecular Weight410.55 g/mol
Exact Mass410.27
IUPAC Name4-O-(2-ethylhexyl) 1-O-(2-methylpropyl) 1-prop-2-enoyloxycyclohexane-1,4-dicarboxylate
SMILESC=CC(=O)OC1(C(=O)OCC(C)C)CCC(C(=O)OCC(CC)CCCC)CC1
InChIInChI=1S/C23H38O6/c1-6-9-10-18(7-2)16-27-21(25)19-11-13-23(14-12-19,29-20(24)8-3)22(26)28-15-17(4)5/h8,17-19H,3,6-7,9-16H2,1-2,4-5H3
InChIKeyDKMHYFPUIDTTEC-UHFFFAOYSA-N
XLogP4.60
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-(2-ethylhexyl) 1-O-(2-methylpropyl) 1-prop-2-enoyloxycyclohexane-1,4-dicarboxylate with MolForge

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Related Compounds

3-O-decyl 1-O-(2-ethylhexyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate
CID 174485093
1-O-heptyl 4-O-(3-methylbutyl) 1-prop-2-enoyloxycyclohexane-1,4-dicarboxylate
CID 174485374
1-O-butyl 3-O-(2-methylpropyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate
CID 174485067
1-O-heptyl 3-O-(2-propylheptyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate
CID 174499543
[(2S)-2-ethylhexyl] prop-2-enoate
CID 6994086
1-O-(2-ethylhexyl) 4-O-propan-2-yl cyclohexane-1,4-dicarboxylate
CID 66984605
2-ethylhexyl 6-methylbicyclo[4.1.0]heptane-3-carboxylate
CID 143295957
[1-[1-(2-ethylhexoxy)cyclopropyl]cyclopropyl] prop-2-enoate
CID 67371786
3-O-decyl 1-O-(6-methylheptyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate
CID 174499308
tris(2-ethylhexyl) cyclopentane-1,2,4-tricarboxylate
CID 174160323
1-O-(2-butoxyethyl) 4-O-(2-ethylhexyl) cyclohexane-1,4-dicarboxylate
CID 155455065
trans-bis(2-ethylhexyl) (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate
CID 175056802

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-ethylhexyl) 1-O-(2-methylpropyl) 1-prop-2-enoyloxycyclohexane-1,4-dicarboxylate?
The IUPAC name of 4-O-(2-ethylhexyl) 1-O-(2-methylpropyl) 1-prop-2-enoyloxycyclohexane-1,4-dicarboxylate (CID 174499423) is 4-O-(2-ethylhexyl) 1-O-(2-methylpropyl) 1-prop-2-enoyloxycyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 4-O-(2-ethylhexyl) 1-O-(2-methylpropyl) 1-prop-2-enoyloxycyclohexane-1,4-dicarboxylate?
The canonical SMILES for 4-O-(2-ethylhexyl) 1-O-(2-methylpropyl) 1-prop-2-enoyloxycyclohexane-1,4-dicarboxylate is C=CC(=O)OC1(C(=O)OCC(C)C)CCC(C(=O)OCC(CC)CCCC)CC1.
What is the InChIKey of 4-O-(2-ethylhexyl) 1-O-(2-methylpropyl) 1-prop-2-enoyloxycyclohexane-1,4-dicarboxylate?
The InChIKey is DKMHYFPUIDTTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O6/c1-6-9-10-18(7-2)16-27-21(25)19-11-13-23(14-12-19,29-20(24)8-3)22(26)28-15-17(4)5/h8,17-19H,3,6-7,9-16H2,1-2,4-5H3.
What are the key properties of 4-O-(2-ethylhexyl) 1-O-(2-methylpropyl) 1-prop-2-enoyloxycyclohexane-1,4-dicarboxylate?
4-O-(2-ethylhexyl) 1-O-(2-methylpropyl) 1-prop-2-enoyloxycyclohexane-1,4-dicarboxylate has a molecular weight of 410.55 g/mol, XLogP of 4.60, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-ethylhexyl) 1-O-(2-methylpropyl) 1-prop-2-enoyloxycyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 174499423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).