4-acetyloxy-4-(3-hydroxybutyl)-3-methyl-9-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylic acid

C20H30O5 — CID 90293090

IUPAC4-acetyloxy-4-(3-hydroxybutyl)-3-methyl-9-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylic acid
SMILESC=C1CC23CC1CCC2C(CCC(C)O)(OC(C)=O)C(C)C3C(=O)O
InChIInChI=1S/C20H30O5/c1-11-9-19-10-15(11)5-6-16(19)20(25-14(4)22,8-7-12(2)21)13(3)17(19)18(23)24/h12-13,15-17,21H,1,5-10H2,2-4H3,(H,23,24)
InChIKeyWHCUZUWIPIUIHD-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.16
Rot. Bonds5

About 4-acetyloxy-4-(3-hydroxybutyl)-3-methyl-9-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylic acid

4-acetyloxy-4-(3-hydroxybutyl)-3-methyl-9-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylic acid (PubChem CID 90293090) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is 4-acetyloxy-4-(3-hydroxybutyl)-3-methyl-9-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylic acid.

Molecular Properties

Compound Name4-acetyloxy-4-(3-hydroxybutyl)-3-methyl-9-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylic acid
PubChem CID90293090
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name4-acetyloxy-4-(3-hydroxybutyl)-3-methyl-9-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylic acid
SMILESC=C1CC23CC1CCC2C(CCC(C)O)(OC(C)=O)C(C)C3C(=O)O
InChIInChI=1S/C20H30O5/c1-11-9-19-10-15(11)5-6-16(19)20(25-14(4)22,8-7-12(2)21)13(3)17(19)18(23)24/h12-13,15-17,21H,1,5-10H2,2-4H3,(H,23,24)
InChIKeyWHCUZUWIPIUIHD-UHFFFAOYSA-N
XLogP3.16
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-acetyloxy-4-(3-hydroxybutyl)-3-methyl-9-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylic acid?
The IUPAC name of 4-acetyloxy-4-(3-hydroxybutyl)-3-methyl-9-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylic acid (CID 90293090) is 4-acetyloxy-4-(3-hydroxybutyl)-3-methyl-9-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylic acid.
What is the SMILES notation for 4-acetyloxy-4-(3-hydroxybutyl)-3-methyl-9-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylic acid?
The canonical SMILES for 4-acetyloxy-4-(3-hydroxybutyl)-3-methyl-9-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylic acid is C=C1CC23CC1CCC2C(CCC(C)O)(OC(C)=O)C(C)C3C(=O)O.
What is the InChIKey of 4-acetyloxy-4-(3-hydroxybutyl)-3-methyl-9-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylic acid?
The InChIKey is WHCUZUWIPIUIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O5/c1-11-9-19-10-15(11)5-6-16(19)20(25-14(4)22,8-7-12(2)21)13(3)17(19)18(23)24/h12-13,15-17,21H,1,5-10H2,2-4H3,(H,23,24).
What are the key properties of 4-acetyloxy-4-(3-hydroxybutyl)-3-methyl-9-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylic acid?
4-acetyloxy-4-(3-hydroxybutyl)-3-methyl-9-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylic acid has a molecular weight of 350.46 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyloxy-4-(3-hydroxybutyl)-3-methyl-9-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylic acid is sourced from PubChem (CID 90293090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).