(E)-3-[2,2-dimethyl-3-[2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl]oxycarbonylcyclopropyl]-2-methylprop-2-enoic acid

C21H26O5 — CID 102518358

IUPAC(E)-3-[2,2-dimethyl-3-[2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl]oxycarbonylcyclopropyl]-2-methylprop-2-enoic acid
SMILESC=C/C=C/CC1=C(C)C(OC(=O)C2C(/C=C(\C)C(=O)O)C2(C)C)CC1=O
InChIInChI=1S/C21H26O5/c1-6-7-8-9-14-13(3)17(11-16(14)22)26-20(25)18-15(21(18,4)5)10-12(2)19(23)24/h6-8,10,15,17-18H,1,9,11H2,2-5H3,(H,23,24)/b8-7+,12-10+
InChIKeyDDFHOCXBYLSKJN-DCXZXJRMSA-N
MW358.43 g/mol
LogP3.62
Rot. Bonds7

About (E)-3-[2,2-dimethyl-3-[2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl]oxycarbonylcyclopropyl]-2-methylprop-2-enoic acid

(E)-3-[2,2-dimethyl-3-[2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl]oxycarbonylcyclopropyl]-2-methylprop-2-enoic acid (PubChem CID 102518358) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is (E)-3-[2,2-dimethyl-3-[2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl]oxycarbonylcyclopropyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2,2-dimethyl-3-[2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl]oxycarbonylcyclopropyl]-2-methylprop-2-enoic acid
PubChem CID102518358
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name(E)-3-[2,2-dimethyl-3-[2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl]oxycarbonylcyclopropyl]-2-methylprop-2-enoic acid
SMILESC=C/C=C/CC1=C(C)C(OC(=O)C2C(/C=C(\C)C(=O)O)C2(C)C)CC1=O
InChIInChI=1S/C21H26O5/c1-6-7-8-9-14-13(3)17(11-16(14)22)26-20(25)18-15(21(18,4)5)10-12(2)19(23)24/h6-8,10,15,17-18H,1,9,11H2,2-5H3,(H,23,24)/b8-7+,12-10+
InChIKeyDDFHOCXBYLSKJN-DCXZXJRMSA-N
XLogP3.62
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[2,2-dimethyl-3-[2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl]oxycarbonylcyclopropyl]-2-methylprop-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

[2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 5371264
[2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] 2,2-dimethyl-3-[(1E)-2-methylbuta-1,3-dienyl]cyclopropane-1-carboxylate
CID 102518357
(2-methyl-4-oxo-3-penta-2,4-dienylcyclopent-2-en-1-yl) 3-(2-acetyloxyprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 162989381
cis-[(1S)-3-[(Z)-but-2-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 5281548
cis-[(1S)-2-methyl-4-oxo-3-[(2Z)-penta-2,4-dienyl]cyclopent-2-en-1-yl] (1S,2R)-2-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate
CID 163099467
trans-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R,3S)-3-[(Z)-methoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 139904625
trans-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R,3S)-3-[(E)-but-2-en-2-yl]-2,2-dimethylcyclopropane-1-carboxylate
CID 98957959
[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (3S)-3-[(E)-2-cyano-2-methylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 53389368
cis-[3-[(2R,3S)-2-hydroxy-3-methoxypent-4-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 6442754
cis-[(1S)-2-methyl-4-oxo-3-[(2Z)-penta-2,4-dienyl]cyclopent-2-en-1-yl] (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;cis-[(1S)-2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate;(1S,6R,13S)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
CID 87676027
(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 1,3-dimethyl-4-(2-methylprop-1-enyl)bicyclo[1.1.0]butane-2-carboxylate
CID 54034742
bis((2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate);(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 87497399

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,2-dimethyl-3-[2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl]oxycarbonylcyclopropyl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[2,2-dimethyl-3-[2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl]oxycarbonylcyclopropyl]-2-methylprop-2-enoic acid (CID 102518358) is (E)-3-[2,2-dimethyl-3-[2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl]oxycarbonylcyclopropyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[2,2-dimethyl-3-[2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl]oxycarbonylcyclopropyl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[2,2-dimethyl-3-[2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl]oxycarbonylcyclopropyl]-2-methylprop-2-enoic acid is C=C/C=C/CC1=C(C)C(OC(=O)C2C(/C=C(\C)C(=O)O)C2(C)C)CC1=O.
What is the InChIKey of (E)-3-[2,2-dimethyl-3-[2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl]oxycarbonylcyclopropyl]-2-methylprop-2-enoic acid?
The InChIKey is DDFHOCXBYLSKJN-DCXZXJRMSA-N. The full InChI is InChI=1S/C21H26O5/c1-6-7-8-9-14-13(3)17(11-16(14)22)26-20(25)18-15(21(18,4)5)10-12(2)19(23)24/h6-8,10,15,17-18H,1,9,11H2,2-5H3,(H,23,24)/b8-7+,12-10+.
What are the key properties of (E)-3-[2,2-dimethyl-3-[2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl]oxycarbonylcyclopropyl]-2-methylprop-2-enoic acid?
(E)-3-[2,2-dimethyl-3-[2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl]oxycarbonylcyclopropyl]-2-methylprop-2-enoic acid has a molecular weight of 358.43 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2,2-dimethyl-3-[2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl]oxycarbonylcyclopropyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 102518358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).