5-(2-ethyl-2,3-dimethylbut-3-enoyl)oxybicyclo[2.2.1]heptane-2-carboxylic acid

C16H24O4 — CID 144518158

IUPAC5-(2-ethyl-2,3-dimethylbut-3-enoyl)oxybicyclo[2.2.1]heptane-2-carboxylic acid
SMILESC=C(C)C(C)(CC)C(=O)OC1CC2CC1CC2C(=O)O
InChIInChI=1S/C16H24O4/c1-5-16(4,9(2)3)15(19)20-13-8-10-6-11(13)7-12(10)14(17)18/h10-13H,2,5-8H2,1,3-4H3,(H,17,18)
InChIKeyHDSYJPCVWMRYHY-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.02
Rot. Bonds5

About 5-(2-ethyl-2,3-dimethylbut-3-enoyl)oxybicyclo[2.2.1]heptane-2-carboxylic acid

5-(2-ethyl-2,3-dimethylbut-3-enoyl)oxybicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 144518158) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 5-(2-ethyl-2,3-dimethylbut-3-enoyl)oxybicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-ethyl-2,3-dimethylbut-3-enoyl)oxybicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID144518158
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name5-(2-ethyl-2,3-dimethylbut-3-enoyl)oxybicyclo[2.2.1]heptane-2-carboxylic acid
SMILESC=C(C)C(C)(CC)C(=O)OC1CC2CC1CC2C(=O)O
InChIInChI=1S/C16H24O4/c1-5-16(4,9(2)3)15(19)20-13-8-10-6-11(13)7-12(10)14(17)18/h10-13H,2,5-8H2,1,3-4H3,(H,17,18)
InChIKeyHDSYJPCVWMRYHY-UHFFFAOYSA-N
XLogP3.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,3aS,4S,7S,7aR)-3-hydroxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] 3-methylbutanoate
CID 10689217
Bakkenolide III
CID 10849385
[(1R,2R,3aR,4S,7S,7aR)-7-hydroxy-3a,4-dimethyl-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] 2-methylpropanoate
CID 10711913
[(2R,3R,3aS,4S,7S,7aR)-3-hydroxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] 2-methylpropanoate
CID 10854358
(2R)-2-[(3S,5R,10S,13R,14R,15S,17R)-15-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
CID 10530213
[(2R,3R,3aS,4S,7S,7aR)-3-hydroxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] acetate
CID 10733601
(1S,4S,5S,9S)-9-acetyloxy-8-methylidene-1-propan-2-ylspiro[4.5]decane-4-carboxylic acid
CID 155537728
(2R)-2-[(3S,5R,10S,13R,14R,15S,17R)-3,15-diacetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid
CID 10530831
2-(15-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoic acid
CID 75218663
2-(3,15-diacetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylhept-5-enoic acid
CID 85174077
Versisponic acid D
CID 139585978
15alpha-Acetoxylhydroxytrametenolic acid
CID 139587573

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethyl-2,3-dimethylbut-3-enoyl)oxybicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 5-(2-ethyl-2,3-dimethylbut-3-enoyl)oxybicyclo[2.2.1]heptane-2-carboxylic acid (CID 144518158) is 5-(2-ethyl-2,3-dimethylbut-3-enoyl)oxybicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 5-(2-ethyl-2,3-dimethylbut-3-enoyl)oxybicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 5-(2-ethyl-2,3-dimethylbut-3-enoyl)oxybicyclo[2.2.1]heptane-2-carboxylic acid is C=C(C)C(C)(CC)C(=O)OC1CC2CC1CC2C(=O)O.
What is the InChIKey of 5-(2-ethyl-2,3-dimethylbut-3-enoyl)oxybicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is HDSYJPCVWMRYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-5-16(4,9(2)3)15(19)20-13-8-10-6-11(13)7-12(10)14(17)18/h10-13H,2,5-8H2,1,3-4H3,(H,17,18).
What are the key properties of 5-(2-ethyl-2,3-dimethylbut-3-enoyl)oxybicyclo[2.2.1]heptane-2-carboxylic acid?
5-(2-ethyl-2,3-dimethylbut-3-enoyl)oxybicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 280.36 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethyl-2,3-dimethylbut-3-enoyl)oxybicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 144518158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).