2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl pyridine-4-carboxylate

C21H27NO2 — CID 118707511

IUPAC2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl pyridine-4-carboxylate
SMILESC=C[C@]1(C)CC[C@@H](C(=C)COC(=O)c2ccncc2)C[C@H]1C(=C)C
InChIInChI=1S/C21H27NO2/c1-6-21(5)10-7-18(13-19(21)15(2)3)16(4)14-24-20(23)17-8-11-22-12-9-17/h6,8-9,11-12,18-19H,1-2,4,7,10,13-14H2,3,5H3/t18-,19+,21-/m1/s1
InChIKeyPCYDSOZWKUQKSQ-SVFBPWRDSA-N
MW325.45 g/mol
LogP4.98
Rot. Bonds6

About 2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl pyridine-4-carboxylate

2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl pyridine-4-carboxylate (PubChem CID 118707511) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is 2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl pyridine-4-carboxylate.

Molecular Properties

Compound Name2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl pyridine-4-carboxylate
PubChem CID118707511
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl pyridine-4-carboxylate
SMILESC=C[C@]1(C)CC[C@@H](C(=C)COC(=O)c2ccncc2)C[C@H]1C(=C)C
InChIInChI=1S/C21H27NO2/c1-6-21(5)10-7-18(13-19(21)15(2)3)16(4)14-24-20(23)17-8-11-22-12-9-17/h6,8-9,11-12,18-19H,1-2,4,7,10,13-14H2,3,5H3/t18-,19+,21-/m1/s1
InChIKeyPCYDSOZWKUQKSQ-SVFBPWRDSA-N
XLogP4.98
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl pyridine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl pyridine-4-carboxylate?
The IUPAC name of 2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl pyridine-4-carboxylate (CID 118707511) is 2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl pyridine-4-carboxylate.
What is the SMILES notation for 2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl pyridine-4-carboxylate?
The canonical SMILES for 2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl pyridine-4-carboxylate is C=C[C@]1(C)CC[C@@H](C(=C)COC(=O)c2ccncc2)C[C@H]1C(=C)C.
What is the InChIKey of 2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl pyridine-4-carboxylate?
The InChIKey is PCYDSOZWKUQKSQ-SVFBPWRDSA-N. The full InChI is InChI=1S/C21H27NO2/c1-6-21(5)10-7-18(13-19(21)15(2)3)16(4)14-24-20(23)17-8-11-22-12-9-17/h6,8-9,11-12,18-19H,1-2,4,7,10,13-14H2,3,5H3/t18-,19+,21-/m1/s1.
What are the key properties of 2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl pyridine-4-carboxylate?
2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl pyridine-4-carboxylate has a molecular weight of 325.45 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl pyridine-4-carboxylate is sourced from PubChem (CID 118707511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).