2-deuterio-1-[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-2-methylpropan-1-one

C13H22O — CID 10584021

IUPAC2-deuterio-1-[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-2-methylpropan-1-one
SMILES[2H]C(C)(C)C(=O)[C@H]1[C@H](C=C(C)C)C1(C)C
InChIInChI=1S/C13H22O/c1-8(2)7-10-11(13(10,5)6)12(14)9(3)4/h7,9-11H,1-6H3/t10-,11+/m0/s1/i9D
InChIKeyVDDPSCDSNYRRCJ-JYRKTNRWSA-N
MW195.32 g/mol
LogP3.45
Rot. Bonds3

About 2-deuterio-1-[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-2-methylpropan-1-one

2-deuterio-1-[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-2-methylpropan-1-one (PubChem CID 10584021) has the molecular formula C13H22O and a molecular weight of 195.32 g/mol. Its IUPAC name is 2-deuterio-1-[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-2-methylpropan-1-one.

Molecular Properties

Compound Name2-deuterio-1-[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-2-methylpropan-1-one
PubChem CID10584021
Molecular FormulaC13H22O
Molecular Weight195.32 g/mol
Exact Mass195.17
IUPAC Name2-deuterio-1-[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-2-methylpropan-1-one
SMILES[2H]C(C)(C)C(=O)[C@H]1[C@H](C=C(C)C)C1(C)C
InChIInChI=1S/C13H22O/c1-8(2)7-10-11(13(10,5)6)12(14)9(3)4/h7,9-11H,1-6H3/t10-,11+/m0/s1/i9D
InChIKeyVDDPSCDSNYRRCJ-JYRKTNRWSA-N
XLogP3.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.32
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-deuterio-1-[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-2-methylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid;phosphoric acid
CID 175467013
cis-methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 10965156
trans-[(2S)-1-amino-1-oxopropan-2-yl] (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 33324534
N-(1-hydroxypropan-2-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 110887340
trans-ethyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 719276
2,2-dimethyl-3-[3,3,3-trideuterio-2-(trideuteriomethyl)prop-1-enyl]cyclopropane-1-carboxylic acid
CID 169436440
trans-(1S,3R)-N-[(2R)-2-(dimethylamino)propyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 100842702
trans-(1S,3R)-N-[(2S)-1-methoxypropan-2-yl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 99851382
trans-(1S,3R)-N-[(2S,4R)-4-hydroxy-2-methylpentyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 100852278
3-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-1-propan-2-ylpyrrolidine-2,4-dione
CID 139214242
(2R)-2-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 98449737
1-[4-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 42930403

Frequently Asked Questions

What is the IUPAC name of 2-deuterio-1-[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-2-methylpropan-1-one?
The IUPAC name of 2-deuterio-1-[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-2-methylpropan-1-one (CID 10584021) is 2-deuterio-1-[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-2-methylpropan-1-one.
What is the SMILES notation for 2-deuterio-1-[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-2-methylpropan-1-one?
The canonical SMILES for 2-deuterio-1-[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-2-methylpropan-1-one is [2H]C(C)(C)C(=O)[C@H]1[C@H](C=C(C)C)C1(C)C.
What is the InChIKey of 2-deuterio-1-[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-2-methylpropan-1-one?
The InChIKey is VDDPSCDSNYRRCJ-JYRKTNRWSA-N. The full InChI is InChI=1S/C13H22O/c1-8(2)7-10-11(13(10,5)6)12(14)9(3)4/h7,9-11H,1-6H3/t10-,11+/m0/s1/i9D.
What are the key properties of 2-deuterio-1-[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-2-methylpropan-1-one?
2-deuterio-1-[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-2-methylpropan-1-one has a molecular weight of 195.32 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuterio-1-[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-2-methylpropan-1-one is sourced from PubChem (CID 10584021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).