2-[(1S,6S)-6-ethenyl-2-(2-methoxypropyl)-6-methylcyclohex-2-en-1-yl]prop-2-enal

C16H24O2 — CID 122363573

IUPAC2-[(1S,6S)-6-ethenyl-2-(2-methoxypropyl)-6-methylcyclohex-2-en-1-yl]prop-2-enal
SMILESC=C[C@]1(C)CCC=C(CC(C)OC)[C@@H]1C(=C)C=O
InChIInChI=1S/C16H24O2/c1-6-16(4)9-7-8-14(10-13(3)18-5)15(16)12(2)11-17/h6,8,11,13,15H,1-2,7,9-10H2,3-5H3/t13?,15-,16+/m0/s1
InChIKeyFSNPCNLAIKFHJU-PXWJKWRZSA-N
MW248.37 g/mol
LogP3.70
Rot. Bonds6

About 2-[(1S,6S)-6-ethenyl-2-(2-methoxypropyl)-6-methylcyclohex-2-en-1-yl]prop-2-enal

2-[(1S,6S)-6-ethenyl-2-(2-methoxypropyl)-6-methylcyclohex-2-en-1-yl]prop-2-enal (PubChem CID 122363573) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 2-[(1S,6S)-6-ethenyl-2-(2-methoxypropyl)-6-methylcyclohex-2-en-1-yl]prop-2-enal.

Molecular Properties

Compound Name2-[(1S,6S)-6-ethenyl-2-(2-methoxypropyl)-6-methylcyclohex-2-en-1-yl]prop-2-enal
PubChem CID122363573
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name2-[(1S,6S)-6-ethenyl-2-(2-methoxypropyl)-6-methylcyclohex-2-en-1-yl]prop-2-enal
SMILESC=C[C@]1(C)CCC=C(CC(C)OC)[C@@H]1C(=C)C=O
InChIInChI=1S/C16H24O2/c1-6-16(4)9-7-8-14(10-13(3)18-5)15(16)12(2)11-17/h6,8,11,13,15H,1-2,7,9-10H2,3-5H3/t13?,15-,16+/m0/s1
InChIKeyFSNPCNLAIKFHJU-PXWJKWRZSA-N
XLogP3.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(1S,6S)-6-ethenyl-2-(2-methoxypropyl)-6-methylcyclohex-2-en-1-yl]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-[(1S,6S)-6-ethenyl-2-(2-methoxypropyl)-6-methylcyclohex-2-en-1-yl]prop-2-enal?
The IUPAC name of 2-[(1S,6S)-6-ethenyl-2-(2-methoxypropyl)-6-methylcyclohex-2-en-1-yl]prop-2-enal (CID 122363573) is 2-[(1S,6S)-6-ethenyl-2-(2-methoxypropyl)-6-methylcyclohex-2-en-1-yl]prop-2-enal.
What is the SMILES notation for 2-[(1S,6S)-6-ethenyl-2-(2-methoxypropyl)-6-methylcyclohex-2-en-1-yl]prop-2-enal?
The canonical SMILES for 2-[(1S,6S)-6-ethenyl-2-(2-methoxypropyl)-6-methylcyclohex-2-en-1-yl]prop-2-enal is C=C[C@]1(C)CCC=C(CC(C)OC)[C@@H]1C(=C)C=O.
What is the InChIKey of 2-[(1S,6S)-6-ethenyl-2-(2-methoxypropyl)-6-methylcyclohex-2-en-1-yl]prop-2-enal?
The InChIKey is FSNPCNLAIKFHJU-PXWJKWRZSA-N. The full InChI is InChI=1S/C16H24O2/c1-6-16(4)9-7-8-14(10-13(3)18-5)15(16)12(2)11-17/h6,8,11,13,15H,1-2,7,9-10H2,3-5H3/t13?,15-,16+/m0/s1.
What are the key properties of 2-[(1S,6S)-6-ethenyl-2-(2-methoxypropyl)-6-methylcyclohex-2-en-1-yl]prop-2-enal?
2-[(1S,6S)-6-ethenyl-2-(2-methoxypropyl)-6-methylcyclohex-2-en-1-yl]prop-2-enal has a molecular weight of 248.37 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,6S)-6-ethenyl-2-(2-methoxypropyl)-6-methylcyclohex-2-en-1-yl]prop-2-enal is sourced from PubChem (CID 122363573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).