ethyl tricyclo[4.3.1.13,8]undec-4-ene-4-carboxylate

C14H20O2 — CID 138966196

IUPACethyl tricyclo[4.3.1.13,8]undec-4-ene-4-carboxylate
SMILESCCOC(=O)C1=CC2CC3CC(C2)CC1C3
InChIInChI=1S/C14H20O2/c1-2-16-14(15)13-8-11-4-9-3-10(5-11)7-12(13)6-9/h8-12H,2-7H2,1H3
InChIKeyPJTYILIAQFDUMV-UHFFFAOYSA-N
MW220.31 g/mol
LogP2.93
Rot. Bonds2

About ethyl tricyclo[4.3.1.13,8]undec-4-ene-4-carboxylate

ethyl tricyclo[4.3.1.13,8]undec-4-ene-4-carboxylate (PubChem CID 138966196) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is ethyl tricyclo[4.3.1.13,8]undec-4-ene-4-carboxylate.

Molecular Properties

Compound Nameethyl tricyclo[4.3.1.13,8]undec-4-ene-4-carboxylate
PubChem CID138966196
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Nameethyl tricyclo[4.3.1.13,8]undec-4-ene-4-carboxylate
SMILESCCOC(=O)C1=CC2CC3CC(C2)CC1C3
InChIInChI=1S/C14H20O2/c1-2-16-14(15)13-8-11-4-9-3-10(5-11)7-12(13)6-9/h8-12H,2-7H2,1H3
InChIKeyPJTYILIAQFDUMV-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Methyl (1S,4aR,5S,8aR)-5-(2-(2,5-dihydro-2-oxo-3-furanyl)ethyl)decahydro-1,4a-dimethyl-6-methylene-1-naphthalenecarboxylate
CID 161721
(1S,4aR,5S)-1,4a-Dimethyl-6-methylene-5-[2-(2-oxo-2,5-dihydro-furan-3-yl)-ethyl]-decahydro-naphthalene-1-carboxylic acid methyl ester
CID 15965493
methyl 1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 14845503
Methyl 4-(prop-1-en-2-yl)cyclohex-1-enecarboxylate
CID 4453437
Methyl (4S)-4-(prop-1-en-2-yl)cyclohex-1-ene-1-carboxylate
CID 14159029
3-[2-((1S,5S,8aR)-5-Methoxymethyl-5,8a-dimethyl-2-methylene-decahydro-naphthalen-1-yl)-ethyl]-5H-furan-2-one
CID 10688041
[(1R,4aS,5R,8aR)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate
CID 101113807
[(4aR,7R,8aR)-7-(3-methoxy-3-oxoprop-1-en-2-yl)-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate
CID 162895354
methyl (1S,4aR,5R,8aR)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 162949318
[(1R,4aS,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate
CID 163060576
4-[2-[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
CID 163076733
dimethyl (Z)-2-cyclohexylbut-2-enedioate
CID 13005768

Frequently Asked Questions

What is the IUPAC name of ethyl tricyclo[4.3.1.13,8]undec-4-ene-4-carboxylate?
The IUPAC name of ethyl tricyclo[4.3.1.13,8]undec-4-ene-4-carboxylate (CID 138966196) is ethyl tricyclo[4.3.1.13,8]undec-4-ene-4-carboxylate.
What is the SMILES notation for ethyl tricyclo[4.3.1.13,8]undec-4-ene-4-carboxylate?
The canonical SMILES for ethyl tricyclo[4.3.1.13,8]undec-4-ene-4-carboxylate is CCOC(=O)C1=CC2CC3CC(C2)CC1C3.
What is the InChIKey of ethyl tricyclo[4.3.1.13,8]undec-4-ene-4-carboxylate?
The InChIKey is PJTYILIAQFDUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-2-16-14(15)13-8-11-4-9-3-10(5-11)7-12(13)6-9/h8-12H,2-7H2,1H3.
What are the key properties of ethyl tricyclo[4.3.1.13,8]undec-4-ene-4-carboxylate?
ethyl tricyclo[4.3.1.13,8]undec-4-ene-4-carboxylate has a molecular weight of 220.31 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl tricyclo[4.3.1.13,8]undec-4-ene-4-carboxylate is sourced from PubChem (CID 138966196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).