6-[1-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid

C26H40O8 — CID 167065592

IUPAC6-[1-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid
SMILESC=CC(=O)OCC(COC(=O)C(C)(CC(C)(C)C)C(C)(C)C)OC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C26H40O8/c1-9-20(27)32-14-17(34-22(30)19-13-11-10-12-18(19)21(28)29)15-33-23(31)26(8,25(5,6)7)16-24(2,3)4/h9-11,17-19H,1,12-16H2,2-8H3,(H,28,29)
InChIKeyWKPMAVCWUJCRFH-UHFFFAOYSA-N
MW480.60 g/mol
LogP4.33
Rot. Bonds10

About 6-[1-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid

6-[1-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid (PubChem CID 167065592) has the molecular formula C26H40O8 and a molecular weight of 480.60 g/mol. Its IUPAC name is 6-[1-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[1-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid
PubChem CID167065592
Molecular FormulaC26H40O8
Molecular Weight480.60 g/mol
Exact Mass480.27
IUPAC Name6-[1-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid
SMILESC=CC(=O)OCC(COC(=O)C(C)(CC(C)(C)C)C(C)(C)C)OC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C26H40O8/c1-9-20(27)32-14-17(34-22(30)19-13-11-10-12-18(19)21(28)29)15-33-23(31)26(8,25(5,6)7)16-24(2,3)4/h9-11,17-19H,1,12-16H2,2-8H3,(H,28,29)
InChIKeyWKPMAVCWUJCRFH-UHFFFAOYSA-N
XLogP4.33
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.60
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(1-prop-2-enoyloxybutan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 140580314
bis(2-hydroxy-3-prop-2-enoyloxypropyl) cyclohex-4-ene-1,2-dicarboxylate
CID 102324178
tris(1-O-methyl 2-O-[1-(2-methylphenoxy)-3-prop-2-enoyloxypropan-2-yl] cyclohex-4-ene-1,2-dicarboxylate);propane
CID 158250682
6-[1-[4-[[3-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]-5-[[4-[2-[6-(1-hydroxyethenyl)cyclohex-3-ene-1-carbonyl]oxy-3-prop-2-enoyloxypropoxy]-3-methylphenyl]methyl]-4-methylphenyl]methyl]-2-methylphenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 89488679
6-[1-[4-[9-[4-[2-(2-methylidenebut-3-enoyloxy)-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 146642498
6-[3-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-2,2-dimethylpropoxy]carbonylcyclohex-3-ene-1-carboxylic acid
CID 20841611
2-[1-[4-[9-[4-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]-3-ethyl-2-(prop-2-enoyloxymethyl)heptan-3-yl]oxycarbonyl-5-methylbenzoic acid
CID 129252471
(Z,8E)-2-[(Z)-but-1-enyl]-5-[1-[4-[9-[4-[2-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]propan-2-yl]phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxy-8-prop-2-enylidenenon-2-enedioic acid
CID 134255015
6-octadecan-4-yloxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69470814
2,3-dihydroxypropyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 89277023
[(E)-3-ethenylpent-3-en-2-yl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 144597357
(1S,6S)-6-[(2R)-3,4,4-trichlorobut-3-en-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 1381148

Frequently Asked Questions

What is the IUPAC name of 6-[1-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[1-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid (CID 167065592) is 6-[1-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[1-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[1-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid is C=CC(=O)OCC(COC(=O)C(C)(CC(C)(C)C)C(C)(C)C)OC(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-[1-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is WKPMAVCWUJCRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O8/c1-9-20(27)32-14-17(34-22(30)19-13-11-10-12-18(19)21(28)29)15-33-23(31)26(8,25(5,6)7)16-24(2,3)4/h9-11,17-19H,1,12-16H2,2-8H3,(H,28,29).
What are the key properties of 6-[1-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid?
6-[1-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 480.60 g/mol, XLogP of 4.33, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 167065592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).