3-O-decyl 1-O-(2-ethylhexyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate

C29H50O6 — CID 174485093

IUPAC3-O-decyl 1-O-(2-ethylhexyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate
SMILESC=CC(=O)OC1(C(=O)OCC(CC)CCCC)CCCC(C(=O)OCCCCCCCCCC)C1
InChIInChI=1S/C29H50O6/c1-5-9-11-12-13-14-15-16-21-33-27(31)25-19-17-20-29(22-25,35-26(30)8-4)28(32)34-23-24(7-3)18-10-6-2/h8,24-25H,4-7,9-23H2,1-3H3
InChIKeyZZYUUQZHJHCIPG-UHFFFAOYSA-N
MW494.71 g/mol
LogP7.09
Rot. Bonds19

About 3-O-decyl 1-O-(2-ethylhexyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate

3-O-decyl 1-O-(2-ethylhexyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate (PubChem CID 174485093) has the molecular formula C29H50O6 and a molecular weight of 494.71 g/mol. Its IUPAC name is 3-O-decyl 1-O-(2-ethylhexyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-decyl 1-O-(2-ethylhexyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate
PubChem CID174485093
Molecular FormulaC29H50O6
Molecular Weight494.71 g/mol
Exact Mass494.36
IUPAC Name3-O-decyl 1-O-(2-ethylhexyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate
SMILESC=CC(=O)OC1(C(=O)OCC(CC)CCCC)CCCC(C(=O)OCCCCCCCCCC)C1
InChIInChI=1S/C29H50O6/c1-5-9-11-12-13-14-15-16-21-33-27(31)25-19-17-20-29(22-25,35-26(30)8-4)28(32)34-23-24(7-3)18-10-6-2/h8,24-25H,4-7,9-23H2,1-3H3
InChIKeyZZYUUQZHJHCIPG-UHFFFAOYSA-N
XLogP7.09
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.71
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-heptyl 3-O-(2-propylheptyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate
CID 174499543
3-O-heptyl 1-O-hexyl 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate
CID 174485291
3-O-decyl 1-O-(6-methylheptyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate
CID 174499308
1-O-butyl 3-O-(2-methylpropyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate
CID 174485067
4-O-(2-ethylhexyl) 1-O-(2-methylpropyl) 1-prop-2-enoyloxycyclohexane-1,4-dicarboxylate
CID 174499423
1-O-heptyl 4-O-(3-methylbutyl) 1-prop-2-enoyloxycyclohexane-1,4-dicarboxylate
CID 174485374
1-O-(2-ethylhexyl) 3-O-hexyl cyclohexane-1,3-dicarboxylate
CID 66984438
2-ethylhexyl prop-2-enoate;hexyl prop-2-enoate
CID 87522127
2-ethylhexyl prop-2-enoate;heptyl prop-2-enoate
CID 19881997
[(2S)-2-ethylhexyl] prop-2-enoate
CID 6994086
2-ethylhexyl prop-2-enoate;hexyl 2-methylprop-2-enoate
CID 88669933
[1-[1-(2-ethylhexoxy)cyclopropyl]cyclopropyl] prop-2-enoate
CID 67371786

Frequently Asked Questions

What is the IUPAC name of 3-O-decyl 1-O-(2-ethylhexyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate?
The IUPAC name of 3-O-decyl 1-O-(2-ethylhexyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate (CID 174485093) is 3-O-decyl 1-O-(2-ethylhexyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate.
What is the SMILES notation for 3-O-decyl 1-O-(2-ethylhexyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate?
The canonical SMILES for 3-O-decyl 1-O-(2-ethylhexyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate is C=CC(=O)OC1(C(=O)OCC(CC)CCCC)CCCC(C(=O)OCCCCCCCCCC)C1.
What is the InChIKey of 3-O-decyl 1-O-(2-ethylhexyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate?
The InChIKey is ZZYUUQZHJHCIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O6/c1-5-9-11-12-13-14-15-16-21-33-27(31)25-19-17-20-29(22-25,35-26(30)8-4)28(32)34-23-24(7-3)18-10-6-2/h8,24-25H,4-7,9-23H2,1-3H3.
What are the key properties of 3-O-decyl 1-O-(2-ethylhexyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate?
3-O-decyl 1-O-(2-ethylhexyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate has a molecular weight of 494.71 g/mol, XLogP of 7.09, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-decyl 1-O-(2-ethylhexyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 174485093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).