5-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid

C20H32O3 — CID 75969210

IUPAC5-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid
SMILESCC1(CO)CCCC2(C)C1CCC13CC(CCC12)C(C(=O)O)C3
InChIInChI=1S/C20H32O3/c1-18(12-21)7-3-8-19(2)15(18)6-9-20-10-13(4-5-16(19)20)14(11-20)17(22)23/h13-16,21H,3-12H2,1-2H3,(H,22,23)
InChIKeyLKXILSFITASWCO-UHFFFAOYSA-N
MW320.47 g/mol
LogP4.09
Rot. Bonds2

About 5-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid

5-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid (PubChem CID 75969210) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 5-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid.

Molecular Properties

Compound Name5-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid
PubChem CID75969210
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name5-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid
SMILESCC1(CO)CCCC2(C)C1CCC13CC(CCC12)C(C(=O)O)C3
InChIInChI=1S/C20H32O3/c1-18(12-21)7-3-8-19(2)15(18)6-9-20-10-13(4-5-16(19)20)14(11-20)17(22)23/h13-16,21H,3-12H2,1-2H3,(H,22,23)
InChIKeyLKXILSFITASWCO-UHFFFAOYSA-N
XLogP4.09
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid?
The IUPAC name of 5-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid (CID 75969210) is 5-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid.
What is the SMILES notation for 5-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid?
The canonical SMILES for 5-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid is CC1(CO)CCCC2(C)C1CCC13CC(CCC12)C(C(=O)O)C3.
What is the InChIKey of 5-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid?
The InChIKey is LKXILSFITASWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-18(12-21)7-3-8-19(2)15(18)6-9-20-10-13(4-5-16(19)20)14(11-20)17(22)23/h13-16,21H,3-12H2,1-2H3,(H,22,23).
What are the key properties of 5-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid?
5-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid has a molecular weight of 320.47 g/mol, XLogP of 4.09, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid is sourced from PubChem (CID 75969210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).