3-oxo-2,2-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)butanoic acid

C24H38O3 — CID 175720812

IUPAC3-oxo-2,2-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)butanoic acid
SMILESCC(=O)C(C(=O)O)(C1CC2CCC1(C)C2(C)C)C1CC2CCC1(C)C2(C)C
InChIInChI=1S/C24H38O3/c1-14(25)24(19(26)27,17-12-15-8-10-22(17,6)20(15,2)3)18-13-16-9-11-23(18,7)21(16,4)5/h15-18H,8-13H2,1-7H3,(H,26,27)
InChIKeyPKCJRXJKIMPACP-UHFFFAOYSA-N
MW374.57 g/mol
LogP5.57
Rot. Bonds4

About 3-oxo-2,2-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)butanoic acid

3-oxo-2,2-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)butanoic acid (PubChem CID 175720812) has the molecular formula C24H38O3 and a molecular weight of 374.57 g/mol. Its IUPAC name is 3-oxo-2,2-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)butanoic acid.

Molecular Properties

Compound Name3-oxo-2,2-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)butanoic acid
PubChem CID175720812
Molecular FormulaC24H38O3
Molecular Weight374.57 g/mol
Exact Mass374.28
IUPAC Name3-oxo-2,2-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)butanoic acid
SMILESCC(=O)C(C(=O)O)(C1CC2CCC1(C)C2(C)C)C1CC2CCC1(C)C2(C)C
InChIInChI=1S/C24H38O3/c1-14(25)24(19(26)27,17-12-15-8-10-22(17,6)20(15,2)3)18-13-16-9-11-23(18,7)21(16,4)5/h15-18H,8-13H2,1-7H3,(H,26,27)
InChIKeyPKCJRXJKIMPACP-UHFFFAOYSA-N
XLogP5.57
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoic acid
CID 175145276
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] hydrogen carbonate
CID 137480256
2-phenoxy-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)butanoic acid
CID 118599659
(2S)-2-amino-2-[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 124853781
acetic acid;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 118982093
2-chloro-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid
CID 22159025
(1S,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl chloride
CID 86307397
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 6950273
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 66836214
2-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 98874526
2-methyl-3-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoic acid
CID 68769763
1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxamide
CID 53442813

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2,2-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)butanoic acid?
The IUPAC name of 3-oxo-2,2-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)butanoic acid (CID 175720812) is 3-oxo-2,2-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)butanoic acid.
What is the SMILES notation for 3-oxo-2,2-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)butanoic acid?
The canonical SMILES for 3-oxo-2,2-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)butanoic acid is CC(=O)C(C(=O)O)(C1CC2CCC1(C)C2(C)C)C1CC2CCC1(C)C2(C)C.
What is the InChIKey of 3-oxo-2,2-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)butanoic acid?
The InChIKey is PKCJRXJKIMPACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O3/c1-14(25)24(19(26)27,17-12-15-8-10-22(17,6)20(15,2)3)18-13-16-9-11-23(18,7)21(16,4)5/h15-18H,8-13H2,1-7H3,(H,26,27).
What are the key properties of 3-oxo-2,2-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)butanoic acid?
3-oxo-2,2-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)butanoic acid has a molecular weight of 374.57 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2,2-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)butanoic acid is sourced from PubChem (CID 175720812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).