1-O-butyl 3-O-(2-methylpropyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate

C19H30O6 — CID 174485067

IUPAC1-O-butyl 3-O-(2-methylpropyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate
SMILESC=CC(=O)OC1(C(=O)OCCCC)CCCC(C(=O)OCC(C)C)C1
InChIInChI=1S/C19H30O6/c1-5-7-11-23-18(22)19(25-16(20)6-2)10-8-9-15(12-19)17(21)24-13-14(3)4/h6,14-15H,2,5,7-13H2,1,3-4H3
InChIKeyRBWFMFOFNBOONS-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.19
Rot. Bonds9

About 1-O-butyl 3-O-(2-methylpropyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate

1-O-butyl 3-O-(2-methylpropyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate (PubChem CID 174485067) has the molecular formula C19H30O6 and a molecular weight of 354.44 g/mol. Its IUPAC name is 1-O-butyl 3-O-(2-methylpropyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-butyl 3-O-(2-methylpropyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate
PubChem CID174485067
Molecular FormulaC19H30O6
Molecular Weight354.44 g/mol
Exact Mass354.20
IUPAC Name1-O-butyl 3-O-(2-methylpropyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate
SMILESC=CC(=O)OC1(C(=O)OCCCC)CCCC(C(=O)OCC(C)C)C1
InChIInChI=1S/C19H30O6/c1-5-7-11-23-18(22)19(25-16(20)6-2)10-8-9-15(12-19)17(21)24-13-14(3)4/h6,14-15H,2,5,7-13H2,1,3-4H3
InChIKeyRBWFMFOFNBOONS-UHFFFAOYSA-N
XLogP3.19
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.19
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-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-heptyl 3-O-(2-propylheptyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate
CID 174499543
3-O-decyl 1-O-(2-ethylhexyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate
CID 174485093
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-methylpropyl) 3-O-pentyl cyclohexane-1,3-dicarboxylate
CID 66983681
1-O-butyl 2-O-(2-methylpropyl) cyclohexane-1,2-dicarboxylate
CID 66983579
1-O-octyl 2-O-propan-2-yl 1-prop-2-enoyloxycyclohexane-1,2-dicarboxylate
CID 174485167
1-O-nonyl 2-O-propan-2-yl 1-prop-2-enoyloxycyclohexane-1,2-dicarboxylate
CID 174499286
2-O-dodecyl 1-O-heptyl 1-prop-2-enoyloxycyclohexane-1,2-dicarboxylate
CID 174485179
2-O-dodecyl 1-O-nonyl 1-prop-2-enoyloxycyclohexane-1,2-dicarboxylate
CID 174499313

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 3-O-(2-methylpropyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate?
The IUPAC name of 1-O-butyl 3-O-(2-methylpropyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate (CID 174485067) is 1-O-butyl 3-O-(2-methylpropyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate.
What is the SMILES notation for 1-O-butyl 3-O-(2-methylpropyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate?
The canonical SMILES for 1-O-butyl 3-O-(2-methylpropyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate is C=CC(=O)OC1(C(=O)OCCCC)CCCC(C(=O)OCC(C)C)C1.
What is the InChIKey of 1-O-butyl 3-O-(2-methylpropyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate?
The InChIKey is RBWFMFOFNBOONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O6/c1-5-7-11-23-18(22)19(25-16(20)6-2)10-8-9-15(12-19)17(21)24-13-14(3)4/h6,14-15H,2,5,7-13H2,1,3-4H3.
What are the key properties of 1-O-butyl 3-O-(2-methylpropyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate?
1-O-butyl 3-O-(2-methylpropyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate has a molecular weight of 354.44 g/mol, XLogP of 3.19, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 3-O-(2-methylpropyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 174485067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).