cyclohexane-1,3-dicarboxylic acid;6-propylundecan-4-yl prop-2-enoate

C25H44O6 — CID 174485104

IUPACcyclohexane-1,3-dicarboxylic acid;6-propylundecan-4-yl prop-2-enoate
SMILESC=CC(=O)OC(CCC)CC(CCC)CCCCC.O=C(O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C17H32O2.C8H12O4/c1-5-9-10-13-15(11-6-2)14-16(12-7-3)19-17(18)8-4;9-7(10)5-2-1-3-6(4-5)8(11)12/h8,15-16H,4-7,9-14H2,1-3H3;5-6H,1-4H2,(H,9,10)(H,11,12)
InChIKeyMPSUKCUSVQYNNR-UHFFFAOYSA-N
MW440.62 g/mol
LogP6.23
Rot. Bonds14

About cyclohexane-1,3-dicarboxylic acid;6-propylundecan-4-yl prop-2-enoate

cyclohexane-1,3-dicarboxylic acid;6-propylundecan-4-yl prop-2-enoate (PubChem CID 174485104) has the molecular formula C25H44O6 and a molecular weight of 440.62 g/mol. Its IUPAC name is cyclohexane-1,3-dicarboxylic acid;6-propylundecan-4-yl prop-2-enoate.

Molecular Properties

Compound Namecyclohexane-1,3-dicarboxylic acid;6-propylundecan-4-yl prop-2-enoate
PubChem CID174485104
Molecular FormulaC25H44O6
Molecular Weight440.62 g/mol
Exact Mass440.31
IUPAC Namecyclohexane-1,3-dicarboxylic acid;6-propylundecan-4-yl prop-2-enoate
SMILESC=CC(=O)OC(CCC)CC(CCC)CCCCC.O=C(O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C17H32O2.C8H12O4/c1-5-9-10-13-15(11-6-2)14-16(12-7-3)19-17(18)8-4;9-7(10)5-2-1-3-6(4-5)8(11)12/h8,15-16H,4-7,9-14H2,1-3H3;5-6H,1-4H2,(H,9,10)(H,11,12)
InChIKeyMPSUKCUSVQYNNR-UHFFFAOYSA-N
XLogP6.23
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.62
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

cyclohexane-1,3-dicarboxylic acid;6-propylhexadecan-8-yl prop-2-enoate
CID 174485155
cyclohexane-1,2-dicarboxylic acid;6-propylhexadecan-8-yl prop-2-enoate
CID 175246135
3-(8-propyltridecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262299
3-(9-propyltetradecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262687
3-(2-methyl-8-propyltridecan-6-yl)oxycarbonylcyclohexane-1-carboxylic acid
CID 141262465
5-ethylhexadecan-7-yl prop-2-enoate
CID 150115534
3-(5-ethyl-8-propyltridecan-6-yl)oxycarbonylcyclohexane-1-carboxylic acid
CID 141262359
3-(2-propylheptoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66983836
3-(2-methylhexadecan-4-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262887
3-heptadecan-8-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262281
pentadecan-4-yl prop-2-enoate
CID 543287
3-octadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262619

Frequently Asked Questions

What is the IUPAC name of cyclohexane-1,3-dicarboxylic acid;6-propylundecan-4-yl prop-2-enoate?
The IUPAC name of cyclohexane-1,3-dicarboxylic acid;6-propylundecan-4-yl prop-2-enoate (CID 174485104) is cyclohexane-1,3-dicarboxylic acid;6-propylundecan-4-yl prop-2-enoate.
What is the SMILES notation for cyclohexane-1,3-dicarboxylic acid;6-propylundecan-4-yl prop-2-enoate?
The canonical SMILES for cyclohexane-1,3-dicarboxylic acid;6-propylundecan-4-yl prop-2-enoate is C=CC(=O)OC(CCC)CC(CCC)CCCCC.O=C(O)C1CCCC(C(=O)O)C1.
What is the InChIKey of cyclohexane-1,3-dicarboxylic acid;6-propylundecan-4-yl prop-2-enoate?
The InChIKey is MPSUKCUSVQYNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O2.C8H12O4/c1-5-9-10-13-15(11-6-2)14-16(12-7-3)19-17(18)8-4;9-7(10)5-2-1-3-6(4-5)8(11)12/h8,15-16H,4-7,9-14H2,1-3H3;5-6H,1-4H2,(H,9,10)(H,11,12).
What are the key properties of cyclohexane-1,3-dicarboxylic acid;6-propylundecan-4-yl prop-2-enoate?
cyclohexane-1,3-dicarboxylic acid;6-propylundecan-4-yl prop-2-enoate has a molecular weight of 440.62 g/mol, XLogP of 6.23, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane-1,3-dicarboxylic acid;6-propylundecan-4-yl prop-2-enoate is sourced from PubChem (CID 174485104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).