1-O-heptyl 3-O-(2-propylheptyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate

C28H48O6 — CID 174499543

IUPAC1-O-heptyl 3-O-(2-propylheptyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate
SMILESC=CC(=O)OC1(C(=O)OCCCCCCC)CCCC(C(=O)OCC(CCC)CCCCC)C1
InChIInChI=1S/C28H48O6/c1-5-9-11-12-14-20-32-27(31)28(34-25(29)8-4)19-15-18-24(21-28)26(30)33-22-23(16-7-3)17-13-10-6-2/h8,23-24H,4-7,9-22H2,1-3H3
InChIKeyHOUCPPJUYARHPX-UHFFFAOYSA-N
MW480.69 g/mol
LogP6.70
Rot. Bonds18

About 1-O-heptyl 3-O-(2-propylheptyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate

1-O-heptyl 3-O-(2-propylheptyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate (PubChem CID 174499543) has the molecular formula C28H48O6 and a molecular weight of 480.69 g/mol. Its IUPAC name is 1-O-heptyl 3-O-(2-propylheptyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-heptyl 3-O-(2-propylheptyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate
PubChem CID174499543
Molecular FormulaC28H48O6
Molecular Weight480.69 g/mol
Exact Mass480.35
IUPAC Name1-O-heptyl 3-O-(2-propylheptyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate
SMILESC=CC(=O)OC1(C(=O)OCCCCCCC)CCCC(C(=O)OCC(CCC)CCCCC)C1
InChIInChI=1S/C28H48O6/c1-5-9-11-12-14-20-32-27(31)28(34-25(29)8-4)19-15-18-24(21-28)26(30)33-22-23(16-7-3)17-13-10-6-2/h8,23-24H,4-7,9-22H2,1-3H3
InChIKeyHOUCPPJUYARHPX-UHFFFAOYSA-N
XLogP6.70
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.69
LogP ≤ 56.70
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

3-O-decyl 1-O-(2-ethylhexyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate
CID 174485093
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
1-O-heptyl 4-O-(3-methylbutyl) 1-prop-2-enoyloxycyclohexane-1,4-dicarboxylate
CID 174485374
4-O-(2-ethylhexyl) 1-O-(2-methylpropyl) 1-prop-2-enoyloxycyclohexane-1,4-dicarboxylate
CID 174499423
2-octyldodecyl cyclopentanecarboxylate
CID 141463974
3-O-(9-methyldecyl) 1-O-(2-propylheptyl) cyclohexane-1,3-dicarboxylate
CID 66984372
1-O-pentyl 2-O-(2-propylheptyl) cyclohexane-1,2-dicarboxylate
CID 66983673
2-octyldecyl prop-2-enoate
CID 71353023
3-(2-propylheptoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66983836
3-O-methyl 1-O-(2-propylheptyl) cyclohexane-1,3-dicarboxylate
CID 66983795

Frequently Asked Questions

What is the IUPAC name of 1-O-heptyl 3-O-(2-propylheptyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate?
The IUPAC name of 1-O-heptyl 3-O-(2-propylheptyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate (CID 174499543) is 1-O-heptyl 3-O-(2-propylheptyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate.
What is the SMILES notation for 1-O-heptyl 3-O-(2-propylheptyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate?
The canonical SMILES for 1-O-heptyl 3-O-(2-propylheptyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate is C=CC(=O)OC1(C(=O)OCCCCCCC)CCCC(C(=O)OCC(CCC)CCCCC)C1.
What is the InChIKey of 1-O-heptyl 3-O-(2-propylheptyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate?
The InChIKey is HOUCPPJUYARHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O6/c1-5-9-11-12-14-20-32-27(31)28(34-25(29)8-4)19-15-18-24(21-28)26(30)33-22-23(16-7-3)17-13-10-6-2/h8,23-24H,4-7,9-22H2,1-3H3.
What are the key properties of 1-O-heptyl 3-O-(2-propylheptyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate?
1-O-heptyl 3-O-(2-propylheptyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate has a molecular weight of 480.69 g/mol, XLogP of 6.70, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptyl 3-O-(2-propylheptyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 174499543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).