trans-(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

C19H26O3 — CID 15558641

IUPACtrans-(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESC=CCC1=C(C)C(OC(=O)[C@@H]2[C@H](C=C(C)C)C2(C)C)CC1=O
InChIInChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16?,17-/m0/s1
InChIKeyZCVAOQKBXKSDMS-NZEUDUFCSA-N
MW302.41 g/mol
LogP4.00
Rot. Bonds5

About trans-(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

trans-(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (PubChem CID 15558641) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is trans-(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
PubChem CID15558641
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Nametrans-(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESC=CCC1=C(C)C(OC(=O)[C@@H]2[C@H](C=C(C)C)C2(C)C)CC1=O
InChIInChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16?,17-/m0/s1
InChIKeyZCVAOQKBXKSDMS-NZEUDUFCSA-N
XLogP4.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The IUPAC name of trans-(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (CID 15558641) is trans-(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is C=CCC1=C(C)C(OC(=O)[C@@H]2[C@H](C=C(C)C)C2(C)C)CC1=O.
What is the InChIKey of trans-(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The InChIKey is ZCVAOQKBXKSDMS-NZEUDUFCSA-N. The full InChI is InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16?,17-/m0/s1.
What are the key properties of trans-(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
trans-(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate has a molecular weight of 302.41 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 15558641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).