2-[1-[(3Z,4Z)-4-[(Z)-but-2-enylidene]-3-ethylidenecyclohexa-1,5-dien-1-yl]oxy-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohexane-1-carboxylic acid

C26H32O7 — CID 145370261

IUPAC2-[1-[(3Z,4Z)-4-[(Z)-but-2-enylidene]-3-ethylidenecyclohexa-1,5-dien-1-yl]oxy-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohexane-1-carboxylic acid
SMILESC=CC(=O)OCC(COc1ccc(=C/C=C\C)/c(=C\C)c1)OC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C26H32O7/c1-4-7-10-19-13-14-20(15-18(19)5-2)31-16-21(17-32-24(27)6-3)33-26(30)23-12-9-8-11-22(23)25(28)29/h4-7,10,13-15,21-23H,3,8-9,11-12,16-17H2,1-2H3,(H,28,29)/b7-4-,18-5-,19-10-
InChIKeyBBAZDHBJBBQDFV-LWUYDZOBSA-N
MW456.54 g/mol
LogP2.75
Rot. Bonds10

About 2-[1-[(3Z,4Z)-4-[(Z)-but-2-enylidene]-3-ethylidenecyclohexa-1,5-dien-1-yl]oxy-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohexane-1-carboxylic acid

2-[1-[(3Z,4Z)-4-[(Z)-but-2-enylidene]-3-ethylidenecyclohexa-1,5-dien-1-yl]oxy-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohexane-1-carboxylic acid (PubChem CID 145370261) has the molecular formula C26H32O7 and a molecular weight of 456.54 g/mol. Its IUPAC name is 2-[1-[(3Z,4Z)-4-[(Z)-but-2-enylidene]-3-ethylidenecyclohexa-1,5-dien-1-yl]oxy-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[1-[(3Z,4Z)-4-[(Z)-but-2-enylidene]-3-ethylidenecyclohexa-1,5-dien-1-yl]oxy-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohexane-1-carboxylic acid
PubChem CID145370261
Molecular FormulaC26H32O7
Molecular Weight456.54 g/mol
Exact Mass456.21
IUPAC Name2-[1-[(3Z,4Z)-4-[(Z)-but-2-enylidene]-3-ethylidenecyclohexa-1,5-dien-1-yl]oxy-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohexane-1-carboxylic acid
SMILESC=CC(=O)OCC(COc1ccc(=C/C=C\C)/c(=C\C)c1)OC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C26H32O7/c1-4-7-10-19-13-14-20(15-18(19)5-2)31-16-21(17-32-24(27)6-3)33-26(30)23-12-9-8-11-22(23)25(28)29/h4-7,10,13-15,21-23H,3,8-9,11-12,16-17H2,1-2H3,(H,28,29)/b7-4-,18-5-,19-10-
InChIKeyBBAZDHBJBBQDFV-LWUYDZOBSA-N
XLogP2.75
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[1-[(3Z,4Z)-4-[(Z)-but-2-enylidene]-3-ethylidenecyclohexa-1,5-dien-1-yl]oxy-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohexane-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-(1-prop-2-enoyloxybutan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 140580314
4-[2-[4-[[4-[2-(2-carboxycyclohexanecarbonyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]methyl]phenoxy]-1-(2-oxobut-3-enoxy)ethoxy]carbonyl-6-[1-[4-[[4-[2-(2-carboxycyclohexanecarbonyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]methyl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohexane-1,3-dicarboxylic acid
CID 134471453
4-[2,3-di(prop-2-enoyloxy)propoxy]benzoic acid
CID 122419882
[3-[4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]sulfanylphenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate
CID 59739137
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
hydron;2-(2-prop-2-enoyloxyethoxycarbonyl)cyclohexane-1-carboxylic acid
CID 174724217
2-[1-hydroxy-3-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]oxypropan-2-yl]oxycarbonylcyclohexane-1-carboxylic acid
CID 145370263
[1-[4-[2-[4-[2-(2-bromo-2-methylpropanoyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl] 2-bromo-2-methylpropanoate
CID 165161414
6-[1-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 167065592
[3-phenoxy-2-[[3-[[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl] prop-2-enoate
CID 89212097
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
tris(1-O-methyl 2-O-[1-(2-methylphenoxy)-3-prop-2-enoyloxypropan-2-yl] cyclohex-4-ene-1,2-dicarboxylate);propane
CID 158250682

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3Z,4Z)-4-[(Z)-but-2-enylidene]-3-ethylidenecyclohexa-1,5-dien-1-yl]oxy-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[1-[(3Z,4Z)-4-[(Z)-but-2-enylidene]-3-ethylidenecyclohexa-1,5-dien-1-yl]oxy-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohexane-1-carboxylic acid (CID 145370261) is 2-[1-[(3Z,4Z)-4-[(Z)-but-2-enylidene]-3-ethylidenecyclohexa-1,5-dien-1-yl]oxy-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[1-[(3Z,4Z)-4-[(Z)-but-2-enylidene]-3-ethylidenecyclohexa-1,5-dien-1-yl]oxy-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[1-[(3Z,4Z)-4-[(Z)-but-2-enylidene]-3-ethylidenecyclohexa-1,5-dien-1-yl]oxy-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohexane-1-carboxylic acid is C=CC(=O)OCC(COc1ccc(=C/C=C\C)/c(=C\C)c1)OC(=O)C1CCCCC1C(=O)O.
What is the InChIKey of 2-[1-[(3Z,4Z)-4-[(Z)-but-2-enylidene]-3-ethylidenecyclohexa-1,5-dien-1-yl]oxy-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohexane-1-carboxylic acid?
The InChIKey is BBAZDHBJBBQDFV-LWUYDZOBSA-N. The full InChI is InChI=1S/C26H32O7/c1-4-7-10-19-13-14-20(15-18(19)5-2)31-16-21(17-32-24(27)6-3)33-26(30)23-12-9-8-11-22(23)25(28)29/h4-7,10,13-15,21-23H,3,8-9,11-12,16-17H2,1-2H3,(H,28,29)/b7-4-,18-5-,19-10-.
What are the key properties of 2-[1-[(3Z,4Z)-4-[(Z)-but-2-enylidene]-3-ethylidenecyclohexa-1,5-dien-1-yl]oxy-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohexane-1-carboxylic acid?
2-[1-[(3Z,4Z)-4-[(Z)-but-2-enylidene]-3-ethylidenecyclohexa-1,5-dien-1-yl]oxy-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohexane-1-carboxylic acid has a molecular weight of 456.54 g/mol, XLogP of 2.75, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3Z,4Z)-4-[(Z)-but-2-enylidene]-3-ethylidenecyclohexa-1,5-dien-1-yl]oxy-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 145370261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).