(2-methyl-4-oxo-3-prop-2-ynylcyclopenten-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

C19H24O3 — CID 142761865

IUPAC(2-methyl-4-oxo-3-prop-2-ynylcyclopenten-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESC#CCC1C(=O)CC(OC(=O)C2C(C=C(C)C)C2(C)C)=C1C
InChIInChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,13-14,17H,8,10H2,2-6H3
InChIKeySXWJCECPTOEHJL-UHFFFAOYSA-N
MW300.40 g/mol
LogP3.65
Rot. Bonds4

About (2-methyl-4-oxo-3-prop-2-ynylcyclopenten-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

(2-methyl-4-oxo-3-prop-2-ynylcyclopenten-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (PubChem CID 142761865) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is (2-methyl-4-oxo-3-prop-2-ynylcyclopenten-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name(2-methyl-4-oxo-3-prop-2-ynylcyclopenten-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
PubChem CID142761865
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Name(2-methyl-4-oxo-3-prop-2-ynylcyclopenten-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESC#CCC1C(=O)CC(OC(=O)C2C(C=C(C)C)C2(C)C)=C1C
InChIInChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,13-14,17H,8,10H2,2-6H3
InChIKeySXWJCECPTOEHJL-UHFFFAOYSA-N
XLogP3.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
trans-ethyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 719276
(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 25193219
cis-methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 10965156
(5-hydroxy-2-oxo-3-prop-2-ynylimidazol-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 54571439
prop-2-ynyl 2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate
CID 23158604
cyano 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;hydrochloride
CID 174278895
cyano 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;hydrobromide
CID 174384447
cis-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 150476126
[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
cis-[(1S)-2-methyl-4-oxo-3-prop-1-enylcyclopent-2-en-1-yl] (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 141247462
cis-[(1S)-2-methyl-4-oxo-3-[(E)-prop-1-enyl]cyclopent-2-en-1-yl] (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 34174682

Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-oxo-3-prop-2-ynylcyclopenten-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The IUPAC name of (2-methyl-4-oxo-3-prop-2-ynylcyclopenten-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (CID 142761865) is (2-methyl-4-oxo-3-prop-2-ynylcyclopenten-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.
What is the SMILES notation for (2-methyl-4-oxo-3-prop-2-ynylcyclopenten-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The canonical SMILES for (2-methyl-4-oxo-3-prop-2-ynylcyclopenten-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is C#CCC1C(=O)CC(OC(=O)C2C(C=C(C)C)C2(C)C)=C1C.
What is the InChIKey of (2-methyl-4-oxo-3-prop-2-ynylcyclopenten-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The InChIKey is SXWJCECPTOEHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,13-14,17H,8,10H2,2-6H3.
What are the key properties of (2-methyl-4-oxo-3-prop-2-ynylcyclopenten-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
(2-methyl-4-oxo-3-prop-2-ynylcyclopenten-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate has a molecular weight of 300.40 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-oxo-3-prop-2-ynylcyclopenten-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 142761865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).