ethyl 3-[(6S)-2,2,6-trimethylcyclohexyl]prop-2-enoate

C14H24O2 — CID 54446922

IUPACethyl 3-[(6S)-2,2,6-trimethylcyclohexyl]prop-2-enoate
SMILESCCOC(=O)C=CC1[C@@H](C)CCCC1(C)C
InChIInChI=1S/C14H24O2/c1-5-16-13(15)9-8-12-11(2)7-6-10-14(12,3)4/h8-9,11-12H,5-7,10H2,1-4H3/t11-,12?/m0/s1
InChIKeyWSECRKZDIDOISF-PXYINDEMSA-N
MW224.34 g/mol
LogP3.57
Rot. Bonds3

About ethyl 3-[(6S)-2,2,6-trimethylcyclohexyl]prop-2-enoate

ethyl 3-[(6S)-2,2,6-trimethylcyclohexyl]prop-2-enoate (PubChem CID 54446922) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is ethyl 3-[(6S)-2,2,6-trimethylcyclohexyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[(6S)-2,2,6-trimethylcyclohexyl]prop-2-enoate
PubChem CID54446922
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Nameethyl 3-[(6S)-2,2,6-trimethylcyclohexyl]prop-2-enoate
SMILESCCOC(=O)C=CC1[C@@H](C)CCCC1(C)C
InChIInChI=1S/C14H24O2/c1-5-16-13(15)9-8-12-11(2)7-6-10-14(12,3)4/h8-9,11-12H,5-7,10H2,1-4H3/t11-,12?/m0/s1
InChIKeyWSECRKZDIDOISF-PXYINDEMSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 3-[(6S)-2,2,6-trimethylcyclohexyl]prop-2-enoate 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 ethyl 3-[(6S)-2,2,6-trimethylcyclohexyl]prop-2-enoate?
The IUPAC name of ethyl 3-[(6S)-2,2,6-trimethylcyclohexyl]prop-2-enoate (CID 54446922) is ethyl 3-[(6S)-2,2,6-trimethylcyclohexyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[(6S)-2,2,6-trimethylcyclohexyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[(6S)-2,2,6-trimethylcyclohexyl]prop-2-enoate is CCOC(=O)C=CC1[C@@H](C)CCCC1(C)C.
What is the InChIKey of ethyl 3-[(6S)-2,2,6-trimethylcyclohexyl]prop-2-enoate?
The InChIKey is WSECRKZDIDOISF-PXYINDEMSA-N. The full InChI is InChI=1S/C14H24O2/c1-5-16-13(15)9-8-12-11(2)7-6-10-14(12,3)4/h8-9,11-12H,5-7,10H2,1-4H3/t11-,12?/m0/s1.
What are the key properties of ethyl 3-[(6S)-2,2,6-trimethylcyclohexyl]prop-2-enoate?
ethyl 3-[(6S)-2,2,6-trimethylcyclohexyl]prop-2-enoate has a molecular weight of 224.34 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(6S)-2,2,6-trimethylcyclohexyl]prop-2-enoate is sourced from PubChem (CID 54446922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).