(1S,4S)-4-formyl-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid

C10H14O3 — CID 98469716

IUPAC(1S,4S)-4-formyl-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid
SMILESCC1(C)[C@]2(C=O)CC[C@]1(C(=O)O)C2
InChIInChI=1S/C10H14O3/c1-8(2)9(6-11)3-4-10(8,5-9)7(12)13/h6H,3-5H2,1-2H3,(H,12,13)/t9-,10-/m1/s1
InChIKeyFFMRVUMRKCLTOM-NXEZZACHSA-N
MW182.22 g/mol
LogP1.47
Rot. Bonds2

About (1S,4S)-4-formyl-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid

(1S,4S)-4-formyl-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid (PubChem CID 98469716) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (1S,4S)-4-formyl-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4S)-4-formyl-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid
PubChem CID98469716
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(1S,4S)-4-formyl-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid
SMILESCC1(C)[C@]2(C=O)CC[C@]1(C(=O)O)C2
InChIInChI=1S/C10H14O3/c1-8(2)9(6-11)3-4-10(8,5-9)7(12)13/h6H,3-5H2,1-2H3,(H,12,13)/t9-,10-/m1/s1
InChIKeyFFMRVUMRKCLTOM-NXEZZACHSA-N
XLogP1.47
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3',4,7,7-tetramethylspiro[bicyclo[2.2.1]heptane-3,2'-oxirane]-1-carboxylic acid
CID 158859882
6-methylbicyclo[4.1.0]heptane-1-carboxylic acid
CID 134896237
4,7,7-trimethyl-2',5'-dioxospiro[bicyclo[2.2.1]heptane-3,4'-imidazolidine]-1-carboxylic acid
CID 119026255
1-(1-hydroxycyclopropyl)cyclopropane-1-carboxylic acid
CID 130756659
3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbaldehyde
CID 175429669
(1R,3E,4R)-3-hydrazinylidene-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid
CID 6543970
(1S,3E,4R)-3-hydrazinylidene-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid
CID 6341381
5-(methoxymethyl)bicyclo[3.1.0]hexane-1-carboxylic acid
CID 14044606
5-methoxycarbonylbicyclo[3.1.0]hexane-1-carboxylic acid
CID 23423440
6-bromo-4-formyl-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid
CID 102547723
1,3-dimethylcyclobutane-1,3-dicarboxylic acid
CID 13026828
1,3,3-trimethyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
CID 136575877

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-4-formyl-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid?
The IUPAC name of (1S,4S)-4-formyl-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid (CID 98469716) is (1S,4S)-4-formyl-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid.
What is the SMILES notation for (1S,4S)-4-formyl-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid?
The canonical SMILES for (1S,4S)-4-formyl-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid is CC1(C)[C@]2(C=O)CC[C@]1(C(=O)O)C2.
What is the InChIKey of (1S,4S)-4-formyl-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid?
The InChIKey is FFMRVUMRKCLTOM-NXEZZACHSA-N. The full InChI is InChI=1S/C10H14O3/c1-8(2)9(6-11)3-4-10(8,5-9)7(12)13/h6H,3-5H2,1-2H3,(H,12,13)/t9-,10-/m1/s1.
What are the key properties of (1S,4S)-4-formyl-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid?
(1S,4S)-4-formyl-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid has a molecular weight of 182.22 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-4-formyl-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid is sourced from PubChem (CID 98469716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).