bis(3-but-2-enoyloxypropyl) cyclohexane-1,2-dicarboxylate

C22H32O8 — CID 66681293

IUPACbis(3-but-2-enoyloxypropyl) cyclohexane-1,2-dicarboxylate
SMILESCC=CC(=O)OCCCOC(=O)C1CCCCC1C(=O)OCCCOC(=O)C=CC
InChIInChI=1S/C22H32O8/c1-3-9-19(23)27-13-7-15-29-21(25)17-11-5-6-12-18(17)22(26)30-16-8-14-28-20(24)10-4-2/h3-4,9-10,17-18H,5-8,11-16H2,1-2H3
InChIKeyKLPIVINVNBXZDS-UHFFFAOYSA-N
MW424.49 g/mol
LogP2.90
Rot. Bonds12

About bis(3-but-2-enoyloxypropyl) cyclohexane-1,2-dicarboxylate

bis(3-but-2-enoyloxypropyl) cyclohexane-1,2-dicarboxylate (PubChem CID 66681293) has the molecular formula C22H32O8 and a molecular weight of 424.49 g/mol. Its IUPAC name is bis(3-but-2-enoyloxypropyl) cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(3-but-2-enoyloxypropyl) cyclohexane-1,2-dicarboxylate
PubChem CID66681293
Molecular FormulaC22H32O8
Molecular Weight424.49 g/mol
Exact Mass424.21
IUPAC Namebis(3-but-2-enoyloxypropyl) cyclohexane-1,2-dicarboxylate
SMILESCC=CC(=O)OCCCOC(=O)C1CCCCC1C(=O)OCCCOC(=O)C=CC
InChIInChI=1S/C22H32O8/c1-3-9-19(23)27-13-7-15-29-21(25)17-11-5-6-12-18(17)22(26)30-16-8-14-28-20(24)10-4-2/h3-4,9-10,17-18H,5-8,11-16H2,1-2H3
InChIKeyKLPIVINVNBXZDS-UHFFFAOYSA-N
XLogP2.90
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

bis[(E)-oct-6-enyl] cyclohexane-1,2-dicarboxylate
CID 101298183
dipentyl cyclohexane-1,2-dicarboxylate
CID 54463206
2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
3-but-2-enoyloxypropyl-(2-hydroxycyclohexyl)-dimethylazanium
CID 141239686
3-(3-trimethoxysilylpropoxy)propyl but-2-enoate
CID 141411136
1-O-propyl 2-O-tetradecyl cyclohexane-1,2-dicarboxylate
CID 69474239
1-O-(9-methyldecyl) 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate
CID 91227939
bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate
CID 11524680
dodecyl (E)-but-2-enoate
CID 5462914
3-[(E)-but-2-enoyl]oxypropyl 3-oxobutanoate
CID 21253649
3-[bis(3-but-2-enoyloxypropyl)-methoxysilyl]propyl but-2-enoate
CID 57318763
2-O-(2-methoxyethyl) 1-O-tetradecyl cyclohexane-1,2-dicarboxylate
CID 91721705

Frequently Asked Questions

What is the IUPAC name of bis(3-but-2-enoyloxypropyl) cyclohexane-1,2-dicarboxylate?
The IUPAC name of bis(3-but-2-enoyloxypropyl) cyclohexane-1,2-dicarboxylate (CID 66681293) is bis(3-but-2-enoyloxypropyl) cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for bis(3-but-2-enoyloxypropyl) cyclohexane-1,2-dicarboxylate?
The canonical SMILES for bis(3-but-2-enoyloxypropyl) cyclohexane-1,2-dicarboxylate is CC=CC(=O)OCCCOC(=O)C1CCCCC1C(=O)OCCCOC(=O)C=CC.
What is the InChIKey of bis(3-but-2-enoyloxypropyl) cyclohexane-1,2-dicarboxylate?
The InChIKey is KLPIVINVNBXZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O8/c1-3-9-19(23)27-13-7-15-29-21(25)17-11-5-6-12-18(17)22(26)30-16-8-14-28-20(24)10-4-2/h3-4,9-10,17-18H,5-8,11-16H2,1-2H3.
What are the key properties of bis(3-but-2-enoyloxypropyl) cyclohexane-1,2-dicarboxylate?
bis(3-but-2-enoyloxypropyl) cyclohexane-1,2-dicarboxylate has a molecular weight of 424.49 g/mol, XLogP of 2.90, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-but-2-enoyloxypropyl) cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 66681293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).