(2-ethyl-7-methyl-2-bicyclo[3.3.1]non-5-enyl) prop-2-enoate

C15H22O2 — CID 163664678

IUPAC(2-ethyl-7-methyl-2-bicyclo[3.3.1]non-5-enyl) prop-2-enoate
SMILESC=CC(=O)OC1(CC)CCC2=CC(C)CC1C2
InChIInChI=1S/C15H22O2/c1-4-14(16)17-15(5-2)7-6-12-8-11(3)9-13(15)10-12/h4,8,11,13H,1,5-7,9-10H2,2-3H3
InChIKeyIXJJUWSITOUTNS-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.63
Rot. Bonds3

About (2-ethyl-7-methyl-2-bicyclo[3.3.1]non-5-enyl) prop-2-enoate

(2-ethyl-7-methyl-2-bicyclo[3.3.1]non-5-enyl) prop-2-enoate (PubChem CID 163664678) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (2-ethyl-7-methyl-2-bicyclo[3.3.1]non-5-enyl) prop-2-enoate.

Molecular Properties

Compound Name(2-ethyl-7-methyl-2-bicyclo[3.3.1]non-5-enyl) prop-2-enoate
PubChem CID163664678
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(2-ethyl-7-methyl-2-bicyclo[3.3.1]non-5-enyl) prop-2-enoate
SMILESC=CC(=O)OC1(CC)CCC2=CC(C)CC1C2
InChIInChI=1S/C15H22O2/c1-4-14(16)17-15(5-2)7-6-12-8-11(3)9-13(15)10-12/h4,8,11,13H,1,5-7,9-10H2,2-3H3
InChIKeyIXJJUWSITOUTNS-UHFFFAOYSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2-ethyl-7-methyl-2-bicyclo[3.3.1]non-5-enyl) 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

Related Compounds

(2,7-dimethyl-2-bicyclo[3.3.1]non-5-enyl) 2-methylpropanoate
CID 149369184
(2-ethyl-3,5-dimethyl-2-bicyclo[5.1.1]non-6-enyl) 2-bromoacetate
CID 144520882
[(1R,3S,4S,6S,8S)-4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] prop-2-enoate
CID 138643060
(2-hydroxy-3-methyl-5,8-dioxo-1,4-dioxocan-2-yl) prop-2-enoate
CID 141084694
(1-butyl-2-methoxycyclohexyl) prop-2-enoate
CID 58734591
(1-pentyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl) prop-2-enoate
CID 164546613
(2-methyl-5-oxooxolan-2-yl) prop-2-enoate
CID 67204162
(2,5-dimethyl-2-adamantyl) prop-2-enoate
CID 58844013
(7-prop-2-enoyloxy-7-bicyclo[2.2.1]heptanyl) prop-2-enoate
CID 57103499
(7-ethyl-7-tetracyclo[4.3.1.11,4.02,8]undecanyl) prop-2-enoate
CID 148770433
ethane;(2-methyl-1-adamantyl) prop-2-enoate
CID 174890860
(5-methyl-10-propan-2-yl-10-tricyclo[5.2.1.03,9]dec-3-enyl) 2,2-dimethylpentanoate
CID 147883269

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-7-methyl-2-bicyclo[3.3.1]non-5-enyl) prop-2-enoate?
The IUPAC name of (2-ethyl-7-methyl-2-bicyclo[3.3.1]non-5-enyl) prop-2-enoate (CID 163664678) is (2-ethyl-7-methyl-2-bicyclo[3.3.1]non-5-enyl) prop-2-enoate.
What is the SMILES notation for (2-ethyl-7-methyl-2-bicyclo[3.3.1]non-5-enyl) prop-2-enoate?
The canonical SMILES for (2-ethyl-7-methyl-2-bicyclo[3.3.1]non-5-enyl) prop-2-enoate is C=CC(=O)OC1(CC)CCC2=CC(C)CC1C2.
What is the InChIKey of (2-ethyl-7-methyl-2-bicyclo[3.3.1]non-5-enyl) prop-2-enoate?
The InChIKey is IXJJUWSITOUTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-4-14(16)17-15(5-2)7-6-12-8-11(3)9-13(15)10-12/h4,8,11,13H,1,5-7,9-10H2,2-3H3.
What are the key properties of (2-ethyl-7-methyl-2-bicyclo[3.3.1]non-5-enyl) prop-2-enoate?
(2-ethyl-7-methyl-2-bicyclo[3.3.1]non-5-enyl) prop-2-enoate has a molecular weight of 234.34 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-7-methyl-2-bicyclo[3.3.1]non-5-enyl) prop-2-enoate is sourced from PubChem (CID 163664678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).