[4-hydroxy-3,3-bis(hydroxymethyl)butyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

C14H22O5 — CID 174980269

IUPAC[4-hydroxy-3,3-bis(hydroxymethyl)butyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCCC(CO)(CO)CO)C1CC2C=CC1C2
InChIInChI=1S/C14H22O5/c15-7-14(8-16,9-17)3-4-19-13(18)12-6-10-1-2-11(12)5-10/h1-2,10-12,15-17H,3-9H2
InChIKeyRBRCHCAXFXOJFG-UHFFFAOYSA-N
MW270.32 g/mol
LogP0.10
Rot. Bonds7

About [4-hydroxy-3,3-bis(hydroxymethyl)butyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

[4-hydroxy-3,3-bis(hydroxymethyl)butyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 174980269) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is [4-hydroxy-3,3-bis(hydroxymethyl)butyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[4-hydroxy-3,3-bis(hydroxymethyl)butyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID174980269
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name[4-hydroxy-3,3-bis(hydroxymethyl)butyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCCC(CO)(CO)CO)C1CC2C=CC1C2
InChIInChI=1S/C14H22O5/c15-7-14(8-16,9-17)3-4-19-13(18)12-6-10-1-2-11(12)5-10/h1-2,10-12,15-17H,3-9H2
InChIKeyRBRCHCAXFXOJFG-UHFFFAOYSA-N
XLogP0.10
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 50.10
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

2-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 71023765
2-[3-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxy]-2,2-bis[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxymethyl]propoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 121399474
4-hydroxybutyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22987067
4-methylpentyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 155012012
2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethanesulfonate
CID 140586122
[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl (1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 124933514
3,3,6,6,7,7,10,10,10-nonafluorodecyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 88894463
butyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11074293
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102406516
2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 171770501
2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 171770545
ethyl (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10899051

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-3,3-bis(hydroxymethyl)butyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [4-hydroxy-3,3-bis(hydroxymethyl)butyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 174980269) is [4-hydroxy-3,3-bis(hydroxymethyl)butyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [4-hydroxy-3,3-bis(hydroxymethyl)butyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [4-hydroxy-3,3-bis(hydroxymethyl)butyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(OCCC(CO)(CO)CO)C1CC2C=CC1C2.
What is the InChIKey of [4-hydroxy-3,3-bis(hydroxymethyl)butyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is RBRCHCAXFXOJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5/c15-7-14(8-16,9-17)3-4-19-13(18)12-6-10-1-2-11(12)5-10/h1-2,10-12,15-17H,3-9H2.
What are the key properties of [4-hydroxy-3,3-bis(hydroxymethyl)butyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[4-hydroxy-3,3-bis(hydroxymethyl)butyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 270.32 g/mol, XLogP of 0.10, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-3,3-bis(hydroxymethyl)butyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 174980269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).