3-[2,2-bis(hydroxymethyl)butoxycarbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

C16H24O6 — CID 23518098

IUPAC3-[2,2-bis(hydroxymethyl)butoxycarbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESCCC(CO)(CO)COC(=O)C1C2C=CC(CC2)C1C(=O)O
InChIInChI=1S/C16H24O6/c1-2-16(7-17,8-18)9-22-15(21)13-11-5-3-10(4-6-11)12(13)14(19)20/h3,5,10-13,17-18H,2,4,6-9H2,1H3,(H,19,20)
InChIKeyMNFGDOPGAQOPFG-UHFFFAOYSA-N
MW312.36 g/mol
LogP0.82
Rot. Bonds7

About 3-[2,2-bis(hydroxymethyl)butoxycarbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

3-[2,2-bis(hydroxymethyl)butoxycarbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (PubChem CID 23518098) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is 3-[2,2-bis(hydroxymethyl)butoxycarbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[2,2-bis(hydroxymethyl)butoxycarbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
PubChem CID23518098
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Name3-[2,2-bis(hydroxymethyl)butoxycarbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESCCC(CO)(CO)COC(=O)C1C2C=CC(CC2)C1C(=O)O
InChIInChI=1S/C16H24O6/c1-2-16(7-17,8-18)9-22-15(21)13-11-5-3-10(4-6-11)12(13)14(19)20/h3,5,10-13,17-18H,2,4,6-9H2,1H3,(H,19,20)
InChIKeyMNFGDOPGAQOPFG-UHFFFAOYSA-N
XLogP0.82
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,3S,4R)-3-ethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 13005433
(2R,3R)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic acid
CID 89358150
3-[[2-ethyl-2-(hydroxymethyl)butyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 106252407
ethyl 3-hydroxybicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 118520826
(1S,4R)-3-(2-hydroxyethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11345148
acetic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 71338644
2,2-bis(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate
CID 15607732
dihexyl bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
CID 171777447
ethyl (1S,2S,4R)-3-(2-oxopropyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 159886793
[2-(acetyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] cyclohexanecarboxylate
CID 20870650
(1R,4S)-3-[ethoxy(hydroxy)methyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 134526927
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;ethyl 2-oxopropanoate
CID 157409750

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-bis(hydroxymethyl)butoxycarbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The IUPAC name of 3-[2,2-bis(hydroxymethyl)butoxycarbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (CID 23518098) is 3-[2,2-bis(hydroxymethyl)butoxycarbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[2,2-bis(hydroxymethyl)butoxycarbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[2,2-bis(hydroxymethyl)butoxycarbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is CCC(CO)(CO)COC(=O)C1C2C=CC(CC2)C1C(=O)O.
What is the InChIKey of 3-[2,2-bis(hydroxymethyl)butoxycarbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The InChIKey is MNFGDOPGAQOPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O6/c1-2-16(7-17,8-18)9-22-15(21)13-11-5-3-10(4-6-11)12(13)14(19)20/h3,5,10-13,17-18H,2,4,6-9H2,1H3,(H,19,20).
What are the key properties of 3-[2,2-bis(hydroxymethyl)butoxycarbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
3-[2,2-bis(hydroxymethyl)butoxycarbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid has a molecular weight of 312.36 g/mol, XLogP of 0.82, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-bis(hydroxymethyl)butoxycarbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is sourced from PubChem (CID 23518098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).