(2-methyl-4-methylidene-3-prop-2-ynylcyclopent-2-en-1-yl) 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

C21H26O4 — CID 18690105

IUPAC(2-methyl-4-methylidene-3-prop-2-ynylcyclopent-2-en-1-yl) 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESC#CCC1=C(C)C(OC(=O)C2C(/C=C/C(=O)OCC)C2(C)C)CC1=C
InChIInChI=1S/C21H26O4/c1-7-9-15-13(3)12-17(14(15)4)25-20(23)19-16(21(19,5)6)10-11-18(22)24-8-2/h1,10-11,16-17,19H,3,8-9,12H2,2,4-6H3/b11-10+
InChIKeyPJMLUBHVILHFDJ-ZHACJKMWSA-N
MW342.44 g/mol
LogP3.59
Rot. Bonds6

About (2-methyl-4-methylidene-3-prop-2-ynylcyclopent-2-en-1-yl) 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

(2-methyl-4-methylidene-3-prop-2-ynylcyclopent-2-en-1-yl) 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 18690105) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is (2-methyl-4-methylidene-3-prop-2-ynylcyclopent-2-en-1-yl) 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(2-methyl-4-methylidene-3-prop-2-ynylcyclopent-2-en-1-yl) 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID18690105
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name(2-methyl-4-methylidene-3-prop-2-ynylcyclopent-2-en-1-yl) 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESC#CCC1=C(C)C(OC(=O)C2C(/C=C/C(=O)OCC)C2(C)C)CC1=C
InChIInChI=1S/C21H26O4/c1-7-9-15-13(3)12-17(14(15)4)25-20(23)19-16(21(19,5)6)10-11-18(22)24-8-2/h1,10-11,16-17,19H,3,8-9,12H2,2,4-6H3/b11-10+
InChIKeyPJMLUBHVILHFDJ-ZHACJKMWSA-N
XLogP3.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-methyl-4-methylidene-3-prop-2-ynylcyclopent-2-en-1-yl) 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(1S)-2-methyl-4-methylidene-3-prop-2-enylcyclopent-2-en-1-yl] 3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 70569331
trans-ethyl (1R,3S)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 86739238
(1R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 67527424
3-(3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid;hydrochloride
CID 70304838
cis-[(1S)-2-methyl-3-prop-2-ynylcyclopent-2-en-1-yl] (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 139671922
cis-(2-methyl-4-methylidene-3-prop-2-enylcyclopent-2-en-1-yl) (1R,3R)-2,2-dimethyl-3-[(2-oxooxolan-3-ylidene)methyl]cyclopropane-1-carboxylate
CID 57192306
trans-tert-butyl (1R,3S)-3-(3-butoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 57264355
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
(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
[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
[(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

Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-methylidene-3-prop-2-ynylcyclopent-2-en-1-yl) 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of (2-methyl-4-methylidene-3-prop-2-ynylcyclopent-2-en-1-yl) 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 18690105) is (2-methyl-4-methylidene-3-prop-2-ynylcyclopent-2-en-1-yl) 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for (2-methyl-4-methylidene-3-prop-2-ynylcyclopent-2-en-1-yl) 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for (2-methyl-4-methylidene-3-prop-2-ynylcyclopent-2-en-1-yl) 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is C#CCC1=C(C)C(OC(=O)C2C(/C=C/C(=O)OCC)C2(C)C)CC1=C.
What is the InChIKey of (2-methyl-4-methylidene-3-prop-2-ynylcyclopent-2-en-1-yl) 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is PJMLUBHVILHFDJ-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H26O4/c1-7-9-15-13(3)12-17(14(15)4)25-20(23)19-16(21(19,5)6)10-11-18(22)24-8-2/h1,10-11,16-17,19H,3,8-9,12H2,2,4-6H3/b11-10+.
What are the key properties of (2-methyl-4-methylidene-3-prop-2-ynylcyclopent-2-en-1-yl) 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
(2-methyl-4-methylidene-3-prop-2-ynylcyclopent-2-en-1-yl) 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 342.44 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-methylidene-3-prop-2-ynylcyclopent-2-en-1-yl) 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 18690105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).