3-formyl-3-hydroxy-10,11,11-trimethyltricyclo[5.3.1.01,5]undec-4-ene-4-carboxylic acid

C16H22O4 — CID 163085962

IUPAC3-formyl-3-hydroxy-10,11,11-trimethyltricyclo[5.3.1.01,5]undec-4-ene-4-carboxylic acid
SMILESCC1CCC2CC3=C(C(=O)O)C(O)(C=O)CC31C2(C)C
InChIInChI=1S/C16H22O4/c1-9-4-5-10-6-11-12(13(18)19)15(20,8-17)7-16(9,11)14(10,2)3/h8-10,20H,4-7H2,1-3H3,(H,18,19)
InChIKeyBGXFOVUAANXDIS-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.16
Rot. Bonds2

About 3-formyl-3-hydroxy-10,11,11-trimethyltricyclo[5.3.1.01,5]undec-4-ene-4-carboxylic acid

3-formyl-3-hydroxy-10,11,11-trimethyltricyclo[5.3.1.01,5]undec-4-ene-4-carboxylic acid (PubChem CID 163085962) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-formyl-3-hydroxy-10,11,11-trimethyltricyclo[5.3.1.01,5]undec-4-ene-4-carboxylic acid.

Molecular Properties

Compound Name3-formyl-3-hydroxy-10,11,11-trimethyltricyclo[5.3.1.01,5]undec-4-ene-4-carboxylic acid
PubChem CID163085962
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name3-formyl-3-hydroxy-10,11,11-trimethyltricyclo[5.3.1.01,5]undec-4-ene-4-carboxylic acid
SMILESCC1CCC2CC3=C(C(=O)O)C(O)(C=O)CC31C2(C)C
InChIInChI=1S/C16H22O4/c1-9-4-5-10-6-11-12(13(18)19)15(20,8-17)7-16(9,11)14(10,2)3/h8-10,20H,4-7H2,1-3H3,(H,18,19)
InChIKeyBGXFOVUAANXDIS-UHFFFAOYSA-N
XLogP2.16
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-formyl-3-hydroxy-10,11,11-trimethyltricyclo[5.3.1.01,5]undec-4-ene-4-carboxylic acid?
The IUPAC name of 3-formyl-3-hydroxy-10,11,11-trimethyltricyclo[5.3.1.01,5]undec-4-ene-4-carboxylic acid (CID 163085962) is 3-formyl-3-hydroxy-10,11,11-trimethyltricyclo[5.3.1.01,5]undec-4-ene-4-carboxylic acid.
What is the SMILES notation for 3-formyl-3-hydroxy-10,11,11-trimethyltricyclo[5.3.1.01,5]undec-4-ene-4-carboxylic acid?
The canonical SMILES for 3-formyl-3-hydroxy-10,11,11-trimethyltricyclo[5.3.1.01,5]undec-4-ene-4-carboxylic acid is CC1CCC2CC3=C(C(=O)O)C(O)(C=O)CC31C2(C)C.
What is the InChIKey of 3-formyl-3-hydroxy-10,11,11-trimethyltricyclo[5.3.1.01,5]undec-4-ene-4-carboxylic acid?
The InChIKey is BGXFOVUAANXDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-9-4-5-10-6-11-12(13(18)19)15(20,8-17)7-16(9,11)14(10,2)3/h8-10,20H,4-7H2,1-3H3,(H,18,19).
What are the key properties of 3-formyl-3-hydroxy-10,11,11-trimethyltricyclo[5.3.1.01,5]undec-4-ene-4-carboxylic acid?
3-formyl-3-hydroxy-10,11,11-trimethyltricyclo[5.3.1.01,5]undec-4-ene-4-carboxylic acid has a molecular weight of 278.35 g/mol, XLogP of 2.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-3-hydroxy-10,11,11-trimethyltricyclo[5.3.1.01,5]undec-4-ene-4-carboxylic acid is sourced from PubChem (CID 163085962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).