oxolane-2,5-dione;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

C14H22O4 — CID 174877215

IUPACoxolane-2,5-dione;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)C2CCC1(C)C(O)C2.O=C1CCC(=O)O1
InChIInChI=1S/C10H18O.C4H4O3/c1-9(2)7-4-5-10(9,3)8(11)6-7;5-3-1-2-4(6)7-3/h7-8,11H,4-6H2,1-3H3;1-2H2
InChIKeyUIHXVEFATNITEH-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.04
Rot. Bonds

About oxolane-2,5-dione;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

oxolane-2,5-dione;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol (PubChem CID 174877215) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is oxolane-2,5-dione;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Nameoxolane-2,5-dione;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
PubChem CID174877215
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Nameoxolane-2,5-dione;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)C2CCC1(C)C(O)C2.O=C1CCC(=O)O1
InChIInChI=1S/C10H18O.C4H4O3/c1-9(2)7-4-5-10(9,3)8(11)6-7;5-3-1-2-4(6)7-3/h7-8,11H,4-6H2,1-3H3;1-2H2
InChIKeyUIHXVEFATNITEH-UHFFFAOYSA-N
XLogP2.04
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Isobornyl propionate
CID 23617864
Borneol propionate
CID 89306
1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl pentanoate
CID 110801
Isobornyl 2-methylbutyrate
CID 22082179
Isobornyl isovalerate
CID 76957121
Bornyl isovalerate
CID 23623651
Isobornyl isobutyrate
CID 174490
Bornyl butyrate
CID 76966069
Bornyl valerate
CID 16220080
Isobornyl propanoate
CID 23617863
1,7,7-Trimethylbicyclo(2.2.1)heptan-2-yl butanoate
CID 97897
Gynoval
CID 36690486

Frequently Asked Questions

What is the IUPAC name of oxolane-2,5-dione;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of oxolane-2,5-dione;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol (CID 174877215) is oxolane-2,5-dione;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for oxolane-2,5-dione;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for oxolane-2,5-dione;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol is CC1(C)C2CCC1(C)C(O)C2.O=C1CCC(=O)O1.
What is the InChIKey of oxolane-2,5-dione;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is UIHXVEFATNITEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O.C4H4O3/c1-9(2)7-4-5-10(9,3)8(11)6-7;5-3-1-2-4(6)7-3/h7-8,11H,4-6H2,1-3H3;1-2H2.
What are the key properties of oxolane-2,5-dione;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
oxolane-2,5-dione;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 254.33 g/mol, XLogP of 2.04, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxolane-2,5-dione;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 174877215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).