1-O-heptyl 4-O-(3-methylbutyl) 1-prop-2-enoyloxycyclohexane-1,4-dicarboxylate

C23H38O6 — CID 174485374

IUPAC1-O-heptyl 4-O-(3-methylbutyl) 1-prop-2-enoyloxycyclohexane-1,4-dicarboxylate
SMILESC=CC(=O)OC1(C(=O)OCCCCCCC)CCC(C(=O)OCCC(C)C)CC1
InChIInChI=1S/C23H38O6/c1-5-7-8-9-10-16-28-22(26)23(29-20(24)6-2)14-11-19(12-15-23)21(25)27-17-13-18(3)4/h6,18-19H,2,5,7-17H2,1,3-4H3
InChIKeyFQYNHMAKPWKLER-UHFFFAOYSA-N
MW410.55 g/mol
LogP4.75
Rot. Bonds13

About 1-O-heptyl 4-O-(3-methylbutyl) 1-prop-2-enoyloxycyclohexane-1,4-dicarboxylate

1-O-heptyl 4-O-(3-methylbutyl) 1-prop-2-enoyloxycyclohexane-1,4-dicarboxylate (PubChem CID 174485374) has the molecular formula C23H38O6 and a molecular weight of 410.55 g/mol. Its IUPAC name is 1-O-heptyl 4-O-(3-methylbutyl) 1-prop-2-enoyloxycyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-heptyl 4-O-(3-methylbutyl) 1-prop-2-enoyloxycyclohexane-1,4-dicarboxylate
PubChem CID174485374
Molecular FormulaC23H38O6
Molecular Weight410.55 g/mol
Exact Mass410.27
IUPAC Name1-O-heptyl 4-O-(3-methylbutyl) 1-prop-2-enoyloxycyclohexane-1,4-dicarboxylate
SMILESC=CC(=O)OC1(C(=O)OCCCCCCC)CCC(C(=O)OCCC(C)C)CC1
InChIInChI=1S/C23H38O6/c1-5-7-8-9-10-16-28-22(26)23(29-20(24)6-2)14-11-19(12-15-23)21(25)27-17-13-18(3)4/h6,18-19H,2,5,7-17H2,1,3-4H3
InChIKeyFQYNHMAKPWKLER-UHFFFAOYSA-N
XLogP4.75
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 54.75
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-heptyl 1-O-hexyl 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate
CID 174485291
4-O-(2-ethylhexyl) 1-O-(2-methylpropyl) 1-prop-2-enoyloxycyclohexane-1,4-dicarboxylate
CID 174499423
3-O-decyl 1-O-(2-ethylhexyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate
CID 174485093
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
decyl prop-2-enoate;dodecyl prop-2-enoate;3-methylbutyl prop-2-enoate;octadecyl prop-2-enoate;octyl prop-2-enoate
CID 175298158
4-O-(8-methylnonyl) 1-O-pentyl cyclohexane-1,4-dicarboxylate
CID 66983845
4-O-(9-methyldecyl) 1-O-undecyl cyclohexane-1,4-dicarboxylate
CID 66984273
4-O-(9-methyldecyl) 1-O-pentyl cyclohexane-1,4-dicarboxylate
CID 66983804
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

Frequently Asked Questions

What is the IUPAC name of 1-O-heptyl 4-O-(3-methylbutyl) 1-prop-2-enoyloxycyclohexane-1,4-dicarboxylate?
The IUPAC name of 1-O-heptyl 4-O-(3-methylbutyl) 1-prop-2-enoyloxycyclohexane-1,4-dicarboxylate (CID 174485374) is 1-O-heptyl 4-O-(3-methylbutyl) 1-prop-2-enoyloxycyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 1-O-heptyl 4-O-(3-methylbutyl) 1-prop-2-enoyloxycyclohexane-1,4-dicarboxylate?
The canonical SMILES for 1-O-heptyl 4-O-(3-methylbutyl) 1-prop-2-enoyloxycyclohexane-1,4-dicarboxylate is C=CC(=O)OC1(C(=O)OCCCCCCC)CCC(C(=O)OCCC(C)C)CC1.
What is the InChIKey of 1-O-heptyl 4-O-(3-methylbutyl) 1-prop-2-enoyloxycyclohexane-1,4-dicarboxylate?
The InChIKey is FQYNHMAKPWKLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O6/c1-5-7-8-9-10-16-28-22(26)23(29-20(24)6-2)14-11-19(12-15-23)21(25)27-17-13-18(3)4/h6,18-19H,2,5,7-17H2,1,3-4H3.
What are the key properties of 1-O-heptyl 4-O-(3-methylbutyl) 1-prop-2-enoyloxycyclohexane-1,4-dicarboxylate?
1-O-heptyl 4-O-(3-methylbutyl) 1-prop-2-enoyloxycyclohexane-1,4-dicarboxylate has a molecular weight of 410.55 g/mol, XLogP of 4.75, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptyl 4-O-(3-methylbutyl) 1-prop-2-enoyloxycyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 174485374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).