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

C19H26O2 — CID 139671922

IUPACcis-[(1S)-2-methyl-3-prop-2-ynylcyclopent-2-en-1-yl] (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESC#CCC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)CC1
InChIInChI=1S/C19H26O2/c1-7-8-14-9-10-16(13(14)4)21-18(20)17-15(11-12(2)3)19(17,5)6/h1,11,15-17H,8-10H2,2-6H3/t15-,16+,17+/m1/s1
InChIKeyUMLPGTPWIRRCDK-IKGGRYGDSA-N
MW286.42 g/mol
LogP4.27
Rot. Bonds4

About 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

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 (PubChem CID 139671922) has the molecular formula C19H26O2 and a molecular weight of 286.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecis-[(1S)-2-methyl-3-prop-2-ynylcyclopent-2-en-1-yl] (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
PubChem CID139671922
Molecular FormulaC19H26O2
Molecular Weight286.42 g/mol
Exact Mass286.19
IUPAC Namecis-[(1S)-2-methyl-3-prop-2-ynylcyclopent-2-en-1-yl] (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESC#CCC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)CC1
InChIInChI=1S/C19H26O2/c1-7-8-14-9-10-16(13(14)4)21-18(20)17-15(11-12(2)3)19(17,5)6/h1,11,15-17H,8-10H2,2-6H3/t15-,16+,17+/m1/s1
InChIKeyUMLPGTPWIRRCDK-IKGGRYGDSA-N
XLogP4.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CCC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)CC1.
What is the InChIKey of 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?
The InChIKey is UMLPGTPWIRRCDK-IKGGRYGDSA-N. The full InChI is InChI=1S/C19H26O2/c1-7-8-14-9-10-16(13(14)4)21-18(20)17-15(11-12(2)3)19(17,5)6/h1,11,15-17H,8-10H2,2-6H3/t15-,16+,17+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 286.42 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139671922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).