trans-(1S,3S)-2,2-dimethyl-1-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl]-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid

C19H26O3 — CID 68957243

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

About trans-(1S,3S)-2,2-dimethyl-1-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl]-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid

trans-(1S,3S)-2,2-dimethyl-1-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl]-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid (PubChem CID 68957243) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is trans-(1S,3S)-2,2-dimethyl-1-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl]-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-2,2-dimethyl-1-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl]-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
PubChem CID68957243
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Nametrans-(1S,3S)-2,2-dimethyl-1-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl]-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
SMILESC=CCC1=C(C)[C@@H]([C@]2(C(=O)O)[C@@H](C=C(C)C)C2(C)C)CC1=O
InChIInChI=1S/C19H26O3/c1-7-8-13-12(4)14(10-15(13)20)19(17(21)22)16(9-11(2)3)18(19,5)6/h7,9,14,16H,1,8,10H2,2-6H3,(H,21,22)/t14-,16-,19+/m0/s1
InChIKeyHCZYSWJWJWHLNE-URLQWDBASA-N
XLogP4.16
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(1S,3S)-2,2-dimethyl-1-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl]-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-2,2-dimethyl-1-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl]-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid (CID 68957243) is trans-(1S,3S)-2,2-dimethyl-1-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl]-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-2,2-dimethyl-1-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl]-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-2,2-dimethyl-1-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl]-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid is C=CCC1=C(C)[C@@H]([C@]2(C(=O)O)[C@@H](C=C(C)C)C2(C)C)CC1=O.
What is the InChIKey of trans-(1S,3S)-2,2-dimethyl-1-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl]-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid?
The InChIKey is HCZYSWJWJWHLNE-URLQWDBASA-N. The full InChI is InChI=1S/C19H26O3/c1-7-8-13-12(4)14(10-15(13)20)19(17(21)22)16(9-11(2)3)18(19,5)6/h7,9,14,16H,1,8,10H2,2-6H3,(H,21,22)/t14-,16-,19+/m0/s1.
What are the key properties of trans-(1S,3S)-2,2-dimethyl-1-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl]-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid?
trans-(1S,3S)-2,2-dimethyl-1-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl]-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid has a molecular weight of 302.41 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-2,2-dimethyl-1-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl]-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 68957243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).