1-O-octyl 2-O-propan-2-yl 1-prop-2-enoyloxycyclohexane-1,2-dicarboxylate

C22H36O6 — CID 174485167

IUPAC1-O-octyl 2-O-propan-2-yl 1-prop-2-enoyloxycyclohexane-1,2-dicarboxylate
SMILESC=CC(=O)OC1(C(=O)OCCCCCCCC)CCCCC1C(=O)OC(C)C
InChIInChI=1S/C22H36O6/c1-5-7-8-9-10-13-16-26-21(25)22(28-19(23)6-2)15-12-11-14-18(22)20(24)27-17(3)4/h6,17-18H,2,5,7-16H2,1,3-4H3
InChIKeyVDTXLVIWKAOMAN-UHFFFAOYSA-N
MW396.52 g/mol
LogP4.50
Rot. Bonds12

About 1-O-octyl 2-O-propan-2-yl 1-prop-2-enoyloxycyclohexane-1,2-dicarboxylate

1-O-octyl 2-O-propan-2-yl 1-prop-2-enoyloxycyclohexane-1,2-dicarboxylate (PubChem CID 174485167) has the molecular formula C22H36O6 and a molecular weight of 396.52 g/mol. Its IUPAC name is 1-O-octyl 2-O-propan-2-yl 1-prop-2-enoyloxycyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-octyl 2-O-propan-2-yl 1-prop-2-enoyloxycyclohexane-1,2-dicarboxylate
PubChem CID174485167
Molecular FormulaC22H36O6
Molecular Weight396.52 g/mol
Exact Mass396.25
IUPAC Name1-O-octyl 2-O-propan-2-yl 1-prop-2-enoyloxycyclohexane-1,2-dicarboxylate
SMILESC=CC(=O)OC1(C(=O)OCCCCCCCC)CCCCC1C(=O)OC(C)C
InChIInChI=1S/C22H36O6/c1-5-7-8-9-10-13-16-26-21(25)22(28-19(23)6-2)15-12-11-14-18(22)20(24)27-17(3)4/h6,17-18H,2,5,7-16H2,1,3-4H3
InChIKeyVDTXLVIWKAOMAN-UHFFFAOYSA-N
XLogP4.50
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 54.50
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-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
1-prop-2-enoyloxy-2-propoxycarbonylcyclohexane-1-carboxylic acid
CID 174501872
2-ethoxycarbonyl-1-prop-2-enoyloxycyclohexane-1-carboxylic acid
CID 150323140
dioctyl 1-methylcyclohexane-1,2-dicarboxylate
CID 20552029
3-O-heptyl 1-O-hexyl 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate
CID 174485291
1-O-heptyl 4-O-(3-methylbutyl) 1-prop-2-enoyloxycyclohexane-1,4-dicarboxylate
CID 174485374
3-O-decyl 1-O-(6-methylheptyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate
CID 174499308
4-O-propan-2-yl 1-O-undecyl cyclohexane-1,4-dicarboxylate
CID 90870155
4-O-propan-2-yl 1-O-tridecyl cyclohexane-1,4-dicarboxylate
CID 91412233
3-O-decyl 1-O-(2-ethylhexyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate
CID 174485093

Frequently Asked Questions

What is the IUPAC name of 1-O-octyl 2-O-propan-2-yl 1-prop-2-enoyloxycyclohexane-1,2-dicarboxylate?
The IUPAC name of 1-O-octyl 2-O-propan-2-yl 1-prop-2-enoyloxycyclohexane-1,2-dicarboxylate (CID 174485167) is 1-O-octyl 2-O-propan-2-yl 1-prop-2-enoyloxycyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 1-O-octyl 2-O-propan-2-yl 1-prop-2-enoyloxycyclohexane-1,2-dicarboxylate?
The canonical SMILES for 1-O-octyl 2-O-propan-2-yl 1-prop-2-enoyloxycyclohexane-1,2-dicarboxylate is C=CC(=O)OC1(C(=O)OCCCCCCCC)CCCCC1C(=O)OC(C)C.
What is the InChIKey of 1-O-octyl 2-O-propan-2-yl 1-prop-2-enoyloxycyclohexane-1,2-dicarboxylate?
The InChIKey is VDTXLVIWKAOMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O6/c1-5-7-8-9-10-13-16-26-21(25)22(28-19(23)6-2)15-12-11-14-18(22)20(24)27-17(3)4/h6,17-18H,2,5,7-16H2,1,3-4H3.
What are the key properties of 1-O-octyl 2-O-propan-2-yl 1-prop-2-enoyloxycyclohexane-1,2-dicarboxylate?
1-O-octyl 2-O-propan-2-yl 1-prop-2-enoyloxycyclohexane-1,2-dicarboxylate has a molecular weight of 396.52 g/mol, XLogP of 4.50, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-octyl 2-O-propan-2-yl 1-prop-2-enoyloxycyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 174485167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).