2-[(1S,3S)-3-formyl-2,2-dimethylcyclobutyl]acetic acid

C9H14O3 — CID 100961637

IUPAC2-[(1S,3S)-3-formyl-2,2-dimethylcyclobutyl]acetic acid
SMILESCC1(C)[C@H](CC(=O)O)C[C@@H]1C=O
InChIInChI=1S/C9H14O3/c1-9(2)6(4-8(11)12)3-7(9)5-10/h5-7H,3-4H2,1-2H3,(H,11,12)/t6-,7+/m0/s1
InChIKeyZIHACHGWZKWKDY-NKWVEPMBSA-N
MW170.21 g/mol
LogP1.32
Rot. Bonds3

About 2-[(1S,3S)-3-formyl-2,2-dimethylcyclobutyl]acetic acid

2-[(1S,3S)-3-formyl-2,2-dimethylcyclobutyl]acetic acid (PubChem CID 100961637) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-[(1S,3S)-3-formyl-2,2-dimethylcyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,3S)-3-formyl-2,2-dimethylcyclobutyl]acetic acid
PubChem CID100961637
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name2-[(1S,3S)-3-formyl-2,2-dimethylcyclobutyl]acetic acid
SMILESCC1(C)[C@H](CC(=O)O)C[C@@H]1C=O
InChIInChI=1S/C9H14O3/c1-9(2)6(4-8(11)12)3-7(9)5-10/h5-7H,3-4H2,1-2H3,(H,11,12)/t6-,7+/m0/s1
InChIKeyZIHACHGWZKWKDY-NKWVEPMBSA-N
XLogP1.32
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.32
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

trans-(1R,3R)-2,2-dimethylcyclobutane-1,3-dicarbaldehyde
CID 93496108
2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,2-dimethylcyclobutyl]acetic acid
CID 5458250
2-[(1S,3R)-3-formyl-2,2-dimethylcyclopropyl]acetic acid
CID 44631748
trans-methyl (1R,3R)-3-formyl-2,2-dimethylcyclobutane-1-carboxylate
CID 130892217
2-(2-tert-butyl-2-methylcyclopropyl)acetic acid
CID 84653843
2-[(1S,3R)-2,2,3-trimethyl-4-oxocyclopentyl]acetic acid
CID 90658047
2-[(1S,3S)-2,2,3-trimethyl-4-oxocyclopentyl]acetic acid
CID 90659158
(1R,2S,3R)-2-ethenyl-3-(hydroxymethyl)-2-methylcyclobutane-1-carbaldehyde
CID 102285254
2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
CID 14423958
2-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 98874526
2-(6-formyl-2,2-dimethyl-1,3-dioxan-4-yl)acetic acid
CID 14423957
2-[(1R)-2,2-dichlorocyclopropyl]acetic acid
CID 99811196

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3S)-3-formyl-2,2-dimethylcyclobutyl]acetic acid?
The IUPAC name of 2-[(1S,3S)-3-formyl-2,2-dimethylcyclobutyl]acetic acid (CID 100961637) is 2-[(1S,3S)-3-formyl-2,2-dimethylcyclobutyl]acetic acid.
What is the SMILES notation for 2-[(1S,3S)-3-formyl-2,2-dimethylcyclobutyl]acetic acid?
The canonical SMILES for 2-[(1S,3S)-3-formyl-2,2-dimethylcyclobutyl]acetic acid is CC1(C)[C@H](CC(=O)O)C[C@@H]1C=O.
What is the InChIKey of 2-[(1S,3S)-3-formyl-2,2-dimethylcyclobutyl]acetic acid?
The InChIKey is ZIHACHGWZKWKDY-NKWVEPMBSA-N. The full InChI is InChI=1S/C9H14O3/c1-9(2)6(4-8(11)12)3-7(9)5-10/h5-7H,3-4H2,1-2H3,(H,11,12)/t6-,7+/m0/s1.
What are the key properties of 2-[(1S,3S)-3-formyl-2,2-dimethylcyclobutyl]acetic acid?
2-[(1S,3S)-3-formyl-2,2-dimethylcyclobutyl]acetic acid has a molecular weight of 170.21 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3S)-3-formyl-2,2-dimethylcyclobutyl]acetic acid is sourced from PubChem (CID 100961637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).