2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enal

C15H22O — CID 15143900

IUPAC2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enal
SMILESC=C[C@]1(C)CC[C@@H](C(=C)C)C[C@H]1C(=C)C=O
InChIInChI=1S/C15H22O/c1-6-15(5)8-7-13(11(2)3)9-14(15)12(4)10-16/h6,10,13-14H,1-2,4,7-9H2,3,5H3/t13-,14+,15-/m1/s1
InChIKeyLSHWHQXEDOJGLM-QLFBSQMISA-N
MW218.34 g/mol
LogP3.93
Rot. Bonds4

About 2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enal

2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enal (PubChem CID 15143900) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is 2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enal.

Molecular Properties

Compound Name2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enal
PubChem CID15143900
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enal
SMILESC=C[C@]1(C)CC[C@@H](C(=C)C)C[C@H]1C(=C)C=O
InChIInChI=1S/C15H22O/c1-6-15(5)8-7-13(11(2)3)9-14(15)12(4)10-16/h6,10,13-14H,1-2,4,7-9H2,3,5H3/t13-,14+,15-/m1/s1
InChIKeyLSHWHQXEDOJGLM-QLFBSQMISA-N
XLogP3.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enal 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,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enal?
The IUPAC name of 2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enal (CID 15143900) is 2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enal.
What is the SMILES notation for 2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enal?
The canonical SMILES for 2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enal is C=C[C@]1(C)CC[C@@H](C(=C)C)C[C@H]1C(=C)C=O.
What is the InChIKey of 2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enal?
The InChIKey is LSHWHQXEDOJGLM-QLFBSQMISA-N. The full InChI is InChI=1S/C15H22O/c1-6-15(5)8-7-13(11(2)3)9-14(15)12(4)10-16/h6,10,13-14H,1-2,4,7-9H2,3,5H3/t13-,14+,15-/m1/s1.
What are the key properties of 2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enal?
2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enal has a molecular weight of 218.34 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enal is sourced from PubChem (CID 15143900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).