3-O-heptyl 1-O-hexyl 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate

C24H40O6 — CID 174485291

IUPAC3-O-heptyl 1-O-hexyl 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate
SMILESC=CC(=O)OC1(C(=O)OCCCCCC)CCCC(C(=O)OCCCCCCC)C1
InChIInChI=1S/C24H40O6/c1-4-7-9-11-13-17-28-22(26)20-15-14-16-24(19-20,30-21(25)6-3)23(27)29-18-12-10-8-5-2/h6,20H,3-5,7-19H2,1-2H3
InChIKeyYLDSYGGMYUOJID-UHFFFAOYSA-N
MW424.58 g/mol
LogP5.28
Rot. Bonds15

About 3-O-heptyl 1-O-hexyl 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate

3-O-heptyl 1-O-hexyl 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate (PubChem CID 174485291) has the molecular formula C24H40O6 and a molecular weight of 424.58 g/mol. Its IUPAC name is 3-O-heptyl 1-O-hexyl 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-heptyl 1-O-hexyl 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate
PubChem CID174485291
Molecular FormulaC24H40O6
Molecular Weight424.58 g/mol
Exact Mass424.28
IUPAC Name3-O-heptyl 1-O-hexyl 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate
SMILESC=CC(=O)OC1(C(=O)OCCCCCC)CCCC(C(=O)OCCCCCCC)C1
InChIInChI=1S/C24H40O6/c1-4-7-9-11-13-17-28-22(26)20-15-14-16-24(19-20,30-21(25)6-3)23(27)29-18-12-10-8-5-2/h6,20H,3-5,7-19H2,1-2H3
InChIKeyYLDSYGGMYUOJID-UHFFFAOYSA-N
XLogP5.28
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.58
LogP ≤ 55.28
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-(6-methylheptyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate
CID 174499308
3-O-decyl 1-O-(2-ethylhexyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate
CID 174485093
1-O-heptyl 3-O-(2-propylheptyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate
CID 174499543
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
2-O-dodecyl 1-O-nonyl 1-prop-2-enoyloxycyclohexane-1,2-dicarboxylate
CID 174499313
2-O-dodecyl 1-O-heptyl 1-prop-2-enoyloxycyclohexane-1,2-dicarboxylate
CID 174485179
nonyl cyclopentanecarboxylate
CID 575427
1-O-nonyl 2-O-propan-2-yl 1-prop-2-enoyloxycyclohexane-1,2-dicarboxylate
CID 174499286
1-O-octyl 2-O-propan-2-yl 1-prop-2-enoyloxycyclohexane-1,2-dicarboxylate
CID 174485167
6-prop-2-enoyloxyhexyl 4-pentylcyclohexane-1-carboxylate
CID 126578276
3-O-heptyl 1-O-undecyl cyclohexane-1,3-dicarboxylate
CID 91536693

Frequently Asked Questions

What is the IUPAC name of 3-O-heptyl 1-O-hexyl 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate?
The IUPAC name of 3-O-heptyl 1-O-hexyl 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate (CID 174485291) is 3-O-heptyl 1-O-hexyl 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate.
What is the SMILES notation for 3-O-heptyl 1-O-hexyl 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate?
The canonical SMILES for 3-O-heptyl 1-O-hexyl 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate is C=CC(=O)OC1(C(=O)OCCCCCC)CCCC(C(=O)OCCCCCCC)C1.
What is the InChIKey of 3-O-heptyl 1-O-hexyl 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate?
The InChIKey is YLDSYGGMYUOJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O6/c1-4-7-9-11-13-17-28-22(26)20-15-14-16-24(19-20,30-21(25)6-3)23(27)29-18-12-10-8-5-2/h6,20H,3-5,7-19H2,1-2H3.
What are the key properties of 3-O-heptyl 1-O-hexyl 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate?
3-O-heptyl 1-O-hexyl 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate has a molecular weight of 424.58 g/mol, XLogP of 5.28, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-heptyl 1-O-hexyl 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 174485291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).