(10,11,11-trimethyl-3-oxo-4-tricyclo[5.3.1.01,5]undec-4-enyl)methyl 3-hydroxy-3-methylbutanoate

C20H30O4 — CID 163006793

IUPAC(10,11,11-trimethyl-3-oxo-4-tricyclo[5.3.1.01,5]undec-4-enyl)methyl 3-hydroxy-3-methylbutanoate
SMILESCC1CCC2CC3=C(COC(=O)CC(C)(C)O)C(=O)CC31C2(C)C
InChIInChI=1S/C20H30O4/c1-12-6-7-13-8-15-14(11-24-17(22)10-18(2,3)23)16(21)9-20(12,15)19(13,4)5/h12-13,23H,6-11H2,1-5H3
InChIKeySWWHKTDRKCDGNL-UHFFFAOYSA-N
MW334.46 g/mol
LogP3.42
Rot. Bonds4

About (10,11,11-trimethyl-3-oxo-4-tricyclo[5.3.1.01,5]undec-4-enyl)methyl 3-hydroxy-3-methylbutanoate

(10,11,11-trimethyl-3-oxo-4-tricyclo[5.3.1.01,5]undec-4-enyl)methyl 3-hydroxy-3-methylbutanoate (PubChem CID 163006793) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (10,11,11-trimethyl-3-oxo-4-tricyclo[5.3.1.01,5]undec-4-enyl)methyl 3-hydroxy-3-methylbutanoate.

Molecular Properties

Compound Name(10,11,11-trimethyl-3-oxo-4-tricyclo[5.3.1.01,5]undec-4-enyl)methyl 3-hydroxy-3-methylbutanoate
PubChem CID163006793
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(10,11,11-trimethyl-3-oxo-4-tricyclo[5.3.1.01,5]undec-4-enyl)methyl 3-hydroxy-3-methylbutanoate
SMILESCC1CCC2CC3=C(COC(=O)CC(C)(C)O)C(=O)CC31C2(C)C
InChIInChI=1S/C20H30O4/c1-12-6-7-13-8-15-14(11-24-17(22)10-18(2,3)23)16(21)9-20(12,15)19(13,4)5/h12-13,23H,6-11H2,1-5H3
InChIKeySWWHKTDRKCDGNL-UHFFFAOYSA-N
XLogP3.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (10,11,11-trimethyl-3-oxo-4-tricyclo[5.3.1.01,5]undec-4-enyl)methyl 3-hydroxy-3-methylbutanoate?
The IUPAC name of (10,11,11-trimethyl-3-oxo-4-tricyclo[5.3.1.01,5]undec-4-enyl)methyl 3-hydroxy-3-methylbutanoate (CID 163006793) is (10,11,11-trimethyl-3-oxo-4-tricyclo[5.3.1.01,5]undec-4-enyl)methyl 3-hydroxy-3-methylbutanoate.
What is the SMILES notation for (10,11,11-trimethyl-3-oxo-4-tricyclo[5.3.1.01,5]undec-4-enyl)methyl 3-hydroxy-3-methylbutanoate?
The canonical SMILES for (10,11,11-trimethyl-3-oxo-4-tricyclo[5.3.1.01,5]undec-4-enyl)methyl 3-hydroxy-3-methylbutanoate is CC1CCC2CC3=C(COC(=O)CC(C)(C)O)C(=O)CC31C2(C)C.
What is the InChIKey of (10,11,11-trimethyl-3-oxo-4-tricyclo[5.3.1.01,5]undec-4-enyl)methyl 3-hydroxy-3-methylbutanoate?
The InChIKey is SWWHKTDRKCDGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-12-6-7-13-8-15-14(11-24-17(22)10-18(2,3)23)16(21)9-20(12,15)19(13,4)5/h12-13,23H,6-11H2,1-5H3.
What are the key properties of (10,11,11-trimethyl-3-oxo-4-tricyclo[5.3.1.01,5]undec-4-enyl)methyl 3-hydroxy-3-methylbutanoate?
(10,11,11-trimethyl-3-oxo-4-tricyclo[5.3.1.01,5]undec-4-enyl)methyl 3-hydroxy-3-methylbutanoate has a molecular weight of 334.46 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10,11,11-trimethyl-3-oxo-4-tricyclo[5.3.1.01,5]undec-4-enyl)methyl 3-hydroxy-3-methylbutanoate is sourced from PubChem (CID 163006793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).