cyclohexane-1,2-dicarboxylic acid;6-propylhexadecan-8-yl prop-2-enoate

C30H54O6 — CID 175246135

IUPACcyclohexane-1,2-dicarboxylic acid;6-propylhexadecan-8-yl prop-2-enoate
SMILESC=CC(=O)OC(CCCCCCCC)CC(CCC)CCCCC.O=C(O)C1CCCCC1C(=O)O
InChIInChI=1S/C22H42O2.C8H12O4/c1-5-9-11-12-13-15-18-21(24-22(23)8-4)19-20(16-7-3)17-14-10-6-2;9-7(10)5-3-1-2-4-6(5)8(11)12/h8,20-21H,4-7,9-19H2,1-3H3;5-6H,1-4H2,(H,9,10)(H,11,12)
InChIKeyQKGNILFNIMMXPR-UHFFFAOYSA-N
MW510.76 g/mol
LogP8.18
Rot. Bonds19

About cyclohexane-1,2-dicarboxylic acid;6-propylhexadecan-8-yl prop-2-enoate

cyclohexane-1,2-dicarboxylic acid;6-propylhexadecan-8-yl prop-2-enoate (PubChem CID 175246135) has the molecular formula C30H54O6 and a molecular weight of 510.76 g/mol. Its IUPAC name is cyclohexane-1,2-dicarboxylic acid;6-propylhexadecan-8-yl prop-2-enoate.

Molecular Properties

Compound Namecyclohexane-1,2-dicarboxylic acid;6-propylhexadecan-8-yl prop-2-enoate
PubChem CID175246135
Molecular FormulaC30H54O6
Molecular Weight510.76 g/mol
Exact Mass510.39
IUPAC Namecyclohexane-1,2-dicarboxylic acid;6-propylhexadecan-8-yl prop-2-enoate
SMILESC=CC(=O)OC(CCCCCCCC)CC(CCC)CCCCC.O=C(O)C1CCCCC1C(=O)O
InChIInChI=1S/C22H42O2.C8H12O4/c1-5-9-11-12-13-15-18-21(24-22(23)8-4)19-20(16-7-3)17-14-10-6-2;9-7(10)5-3-1-2-4-6(5)8(11)12/h8,20-21H,4-7,9-19H2,1-3H3;5-6H,1-4H2,(H,9,10)(H,11,12)
InChIKeyQKGNILFNIMMXPR-UHFFFAOYSA-N
XLogP8.18
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.76
LogP ≤ 58.18
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-1,3-dicarboxylic acid;6-propylundecan-4-yl prop-2-enoate
CID 174485104
5-ethylhexadecan-7-yl prop-2-enoate
CID 150115534
2-(4-propylnonan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141263030
3-(9-propyltetradecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262687
pentadecan-4-yl prop-2-enoate
CID 543287
heptadecan-8-yl prop-2-enoate
CID 121420657
octadecan-6-yl prop-2-enoate
CID 91523695
2-tetradecan-4-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69474198
2-hexadecan-4-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69474356
2-(2-methyltetradecan-4-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 69474441
3-(8-propyltridecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262299

Frequently Asked Questions

What is the IUPAC name of cyclohexane-1,2-dicarboxylic acid;6-propylhexadecan-8-yl prop-2-enoate?
The IUPAC name of cyclohexane-1,2-dicarboxylic acid;6-propylhexadecan-8-yl prop-2-enoate (CID 175246135) is cyclohexane-1,2-dicarboxylic acid;6-propylhexadecan-8-yl prop-2-enoate.
What is the SMILES notation for cyclohexane-1,2-dicarboxylic acid;6-propylhexadecan-8-yl prop-2-enoate?
The canonical SMILES for cyclohexane-1,2-dicarboxylic acid;6-propylhexadecan-8-yl prop-2-enoate is C=CC(=O)OC(CCCCCCCC)CC(CCC)CCCCC.O=C(O)C1CCCCC1C(=O)O.
What is the InChIKey of cyclohexane-1,2-dicarboxylic acid;6-propylhexadecan-8-yl prop-2-enoate?
The InChIKey is QKGNILFNIMMXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O2.C8H12O4/c1-5-9-11-12-13-15-18-21(24-22(23)8-4)19-20(16-7-3)17-14-10-6-2;9-7(10)5-3-1-2-4-6(5)8(11)12/h8,20-21H,4-7,9-19H2,1-3H3;5-6H,1-4H2,(H,9,10)(H,11,12).
What are the key properties of cyclohexane-1,2-dicarboxylic acid;6-propylhexadecan-8-yl prop-2-enoate?
cyclohexane-1,2-dicarboxylic acid;6-propylhexadecan-8-yl prop-2-enoate has a molecular weight of 510.76 g/mol, XLogP of 8.18, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane-1,2-dicarboxylic acid;6-propylhexadecan-8-yl prop-2-enoate is sourced from PubChem (CID 175246135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).