2-(3-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl)ethyl prop-2-enoate

C14H20O2 — CID 88999360

IUPAC2-(3-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl)ethyl prop-2-enoate
SMILESC=CC(=O)OCCC1CC(C)C2C=CCC12
InChIInChI=1S/C14H20O2/c1-3-14(15)16-8-7-11-9-10(2)12-5-4-6-13(11)12/h3-5,10-13H,1,6-9H2,2H3
InChIKeyLKGJLYGFLPYEJB-UHFFFAOYSA-N
MW220.31 g/mol
LogP2.95
Rot. Bonds4

About 2-(3-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl)ethyl prop-2-enoate

2-(3-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl)ethyl prop-2-enoate (PubChem CID 88999360) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 2-(3-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl)ethyl prop-2-enoate.

Molecular Properties

Compound Name2-(3-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl)ethyl prop-2-enoate
PubChem CID88999360
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name2-(3-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl)ethyl prop-2-enoate
SMILESC=CC(=O)OCCC1CC(C)C2C=CCC12
InChIInChI=1S/C14H20O2/c1-3-14(15)16-8-7-11-9-10(2)12-5-4-6-13(11)12/h3-5,10-13H,1,6-9H2,2H3
InChIKeyLKGJLYGFLPYEJB-UHFFFAOYSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.95
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'}

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Related Compounds

bis(2-methoxyethyl prop-2-enoate);tricyclo[5.2.1.02,6]dec-3-ene
CID 157126575
2-(2-ethylcyclopropyl)ethyl prop-2-enoate
CID 59721630
2-(10-tricyclo[5.2.1.02,6]dec-3-enyloxy)ethyl prop-2-enoate
CID 20607916
2-[[(1R,2S,6S,7R,8S)-8-tricyclo[5.2.1.02,6]dec-3-enyl]oxy]ethyl prop-2-enoate
CID 51408723
2-[[(1R,2S,6R,7R,8S)-8-tricyclo[5.2.1.02,6]dec-3-enyl]oxy]ethyl prop-2-enoate
CID 155251554
5-(5,6-dimethylcyclohex-3-en-1-yl)pentyl prop-2-enoate
CID 123619501
2-[[(2S)-10,10-dimethyl-8-tricyclo[5.2.1.02,6]dec-3-enyl]amino]ethyl prop-2-enoate
CID 176803426
8-tricyclo[5.2.1.02,6]dec-3-enylmethyl 6-prop-2-enoyloxyhexanoate
CID 163836073
2-(4-methyloxetan-2-yl)ethyl prop-2-enoate
CID 121410457
(5-methylcyclohex-2-en-1-yl)methyl prop-2-enoate
CID 139639663
2-(2-prop-2-enoyloxyethyl)cyclohexane-1-carboxylic acid
CID 59129651
2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethyl prop-2-enoate
CID 102248229

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl)ethyl prop-2-enoate?
The IUPAC name of 2-(3-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl)ethyl prop-2-enoate (CID 88999360) is 2-(3-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl)ethyl prop-2-enoate.
What is the SMILES notation for 2-(3-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl)ethyl prop-2-enoate?
The canonical SMILES for 2-(3-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl)ethyl prop-2-enoate is C=CC(=O)OCCC1CC(C)C2C=CCC12.
What is the InChIKey of 2-(3-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl)ethyl prop-2-enoate?
The InChIKey is LKGJLYGFLPYEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-3-14(15)16-8-7-11-9-10(2)12-5-4-6-13(11)12/h3-5,10-13H,1,6-9H2,2H3.
What are the key properties of 2-(3-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl)ethyl prop-2-enoate?
2-(3-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl)ethyl prop-2-enoate has a molecular weight of 220.31 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl)ethyl prop-2-enoate is sourced from PubChem (CID 88999360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).