4-(9-methylbicyclo[3.3.1]nonane-9-carbonyl)benzoic acid

C18H22O3 — CID 86227533

IUPAC4-(9-methylbicyclo[3.3.1]nonane-9-carbonyl)benzoic acid
SMILESCC1(C(=O)c2ccc(C(=O)O)cc2)C2CCCC1CCC2
InChIInChI=1S/C18H22O3/c1-18(14-4-2-5-15(18)7-3-6-14)16(19)12-8-10-13(11-9-12)17(20)21/h8-11,14-15H,2-7H2,1H3,(H,20,21)
InChIKeyMPDKZDMDPIRHCB-UHFFFAOYSA-N
MW286.37 g/mol
LogP4.17
Rot. Bonds3

About 4-(9-methylbicyclo[3.3.1]nonane-9-carbonyl)benzoic acid

4-(9-methylbicyclo[3.3.1]nonane-9-carbonyl)benzoic acid (PubChem CID 86227533) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is 4-(9-methylbicyclo[3.3.1]nonane-9-carbonyl)benzoic acid.

Molecular Properties

Compound Name4-(9-methylbicyclo[3.3.1]nonane-9-carbonyl)benzoic acid
PubChem CID86227533
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name4-(9-methylbicyclo[3.3.1]nonane-9-carbonyl)benzoic acid
SMILESCC1(C(=O)c2ccc(C(=O)O)cc2)C2CCCC1CCC2
InChIInChI=1S/C18H22O3/c1-18(14-4-2-5-15(18)7-3-6-14)16(19)12-8-10-13(11-9-12)17(20)21/h8-11,14-15H,2-7H2,1H3,(H,20,21)
InChIKeyMPDKZDMDPIRHCB-UHFFFAOYSA-N
XLogP4.17
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(9-methylbicyclo[3.3.1]nonane-9-carbonyl)benzoic acid?
The IUPAC name of 4-(9-methylbicyclo[3.3.1]nonane-9-carbonyl)benzoic acid (CID 86227533) is 4-(9-methylbicyclo[3.3.1]nonane-9-carbonyl)benzoic acid.
What is the SMILES notation for 4-(9-methylbicyclo[3.3.1]nonane-9-carbonyl)benzoic acid?
The canonical SMILES for 4-(9-methylbicyclo[3.3.1]nonane-9-carbonyl)benzoic acid is CC1(C(=O)c2ccc(C(=O)O)cc2)C2CCCC1CCC2.
What is the InChIKey of 4-(9-methylbicyclo[3.3.1]nonane-9-carbonyl)benzoic acid?
The InChIKey is MPDKZDMDPIRHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O3/c1-18(14-4-2-5-15(18)7-3-6-14)16(19)12-8-10-13(11-9-12)17(20)21/h8-11,14-15H,2-7H2,1H3,(H,20,21).
What are the key properties of 4-(9-methylbicyclo[3.3.1]nonane-9-carbonyl)benzoic acid?
4-(9-methylbicyclo[3.3.1]nonane-9-carbonyl)benzoic acid has a molecular weight of 286.37 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-methylbicyclo[3.3.1]nonane-9-carbonyl)benzoic acid is sourced from PubChem (CID 86227533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).