2-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)ethyl 2-methylprop-2-enoate

C14H22O2 — CID 67949279

IUPAC2-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC1CCC2CCCC21
InChIInChI=1S/C14H22O2/c1-10(2)14(15)16-9-8-12-7-6-11-4-3-5-13(11)12/h11-13H,1,3-9H2,2H3
InChIKeyYRCJQIMMNDUAHV-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.32
Rot. Bonds4

About 2-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)ethyl 2-methylprop-2-enoate

2-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)ethyl 2-methylprop-2-enoate (PubChem CID 67949279) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 2-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)ethyl 2-methylprop-2-enoate
PubChem CID67949279
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name2-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC1CCC2CCCC21
InChIInChI=1S/C14H22O2/c1-10(2)14(15)16-9-8-12-7-6-11-4-3-5-13(11)12/h11-13H,1,3-9H2,2H3
InChIKeyYRCJQIMMNDUAHV-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)ethyl 2-methylprop-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

5-cycloheptylpentyl 2-methylprop-2-enoate
CID 164546531
2-[4-(acetyloxymethyl)cyclohexyl]ethyl 2-methylprop-2-enoate
CID 139896785
3-(2-hydroxycyclohexyl)propyl 2-methylprop-2-enoate
CID 142509659
[2-(2-methylprop-2-enoyloxymethyl)cyclohexyl]methyl 2-methylprop-2-enoate
CID 18956888
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl 2-methylprop-2-enoate
CID 18400373
4-(4-methoxycyclohexyl)butyl 2-methylprop-2-enoate
CID 139896779
3-(4-propylcyclohexyl)propyl 2-methylprop-2-enoate
CID 59289014
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
butyl 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)prop-2-enoate
CID 175495478
2-[5-(2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-methylprop-2-enoate
CID 129070740
2-cyclohexyloxyethyl 2-methylprop-2-enoate
CID 14692693
6-[(2S)-2-acetylcyclopropyl]hexyl 2-methylprop-2-enoate
CID 89376003

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)ethyl 2-methylprop-2-enoate (CID 67949279) is 2-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCC1CCC2CCCC21.
What is the InChIKey of 2-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)ethyl 2-methylprop-2-enoate?
The InChIKey is YRCJQIMMNDUAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-10(2)14(15)16-9-8-12-7-6-11-4-3-5-13(11)12/h11-13H,1,3-9H2,2H3.
What are the key properties of 2-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)ethyl 2-methylprop-2-enoate?
2-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)ethyl 2-methylprop-2-enoate has a molecular weight of 222.33 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 67949279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).