(2R)-6,6-dimethyl-5-oxo-2-propan-2-ylheptanal

C12H22O2 — CID 10997984

IUPAC(2R)-6,6-dimethyl-5-oxo-2-propan-2-ylheptanal
SMILESCC(C)[C@H](C=O)CCC(=O)C(C)(C)C
InChIInChI=1S/C12H22O2/c1-9(2)10(8-13)6-7-11(14)12(3,4)5/h8-10H,6-7H2,1-5H3/t10-/m0/s1
InChIKeyTXSKNRBGIXMONV-JTQLQIEISA-N
MW198.31 g/mol
LogP2.85
Rot. Bonds5

About (2R)-6,6-dimethyl-5-oxo-2-propan-2-ylheptanal

(2R)-6,6-dimethyl-5-oxo-2-propan-2-ylheptanal (PubChem CID 10997984) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (2R)-6,6-dimethyl-5-oxo-2-propan-2-ylheptanal.

Molecular Properties

Compound Name(2R)-6,6-dimethyl-5-oxo-2-propan-2-ylheptanal
PubChem CID10997984
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name(2R)-6,6-dimethyl-5-oxo-2-propan-2-ylheptanal
SMILESCC(C)[C@H](C=O)CCC(=O)C(C)(C)C
InChIInChI=1S/C12H22O2/c1-9(2)10(8-13)6-7-11(14)12(3,4)5/h8-10H,6-7H2,1-5H3/t10-/m0/s1
InChIKeyTXSKNRBGIXMONV-JTQLQIEISA-N
XLogP2.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R)-6,6-dimethyl-5-oxo-2-propan-2-ylheptanal 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

4-formyl-5-methylhexanoic acid
CID 141229887
(2S,5E,9E)-5,9-dimethyl-13-oxo-2-propan-2-yltetradeca-5,9-dienal
CID 101253744
5-hydroxy-2-propan-2-ylhexanal
CID 59012674
2,13,13-trimethyl-6,12-dioxotetradecanal
CID 57233861
6-hydroxy-2,2-dimethyloctan-3-one
CID 79428610
6-amino-2,2,9-trimethyldecane-3,7-dione
CID 166970989
1-[(4,4-dimethyl-3-oxopentyl)disulfanyl]-4,4-dimethylpentan-3-one
CID 118403333
(Z,5R)-5-propan-2-yloct-6-en-2-one
CID 166881675
2-amino-6,6-dimethyl-5-oxoheptanethioic S-acid
CID 137434901
2,2,8,8-tetramethyl-4-(methylamino)nonane-3,7-dione
CID 167423974
N-(2,4-dimethylpentan-3-yl)-5,5-dimethyl-4-oxohexanamide
CID 167639018
tert-butyl N-[(2R)-2-formyl-3-methylbutyl]carbamate
CID 98041193

Frequently Asked Questions

What is the IUPAC name of (2R)-6,6-dimethyl-5-oxo-2-propan-2-ylheptanal?
The IUPAC name of (2R)-6,6-dimethyl-5-oxo-2-propan-2-ylheptanal (CID 10997984) is (2R)-6,6-dimethyl-5-oxo-2-propan-2-ylheptanal.
What is the SMILES notation for (2R)-6,6-dimethyl-5-oxo-2-propan-2-ylheptanal?
The canonical SMILES for (2R)-6,6-dimethyl-5-oxo-2-propan-2-ylheptanal is CC(C)[C@H](C=O)CCC(=O)C(C)(C)C.
What is the InChIKey of (2R)-6,6-dimethyl-5-oxo-2-propan-2-ylheptanal?
The InChIKey is TXSKNRBGIXMONV-JTQLQIEISA-N. The full InChI is InChI=1S/C12H22O2/c1-9(2)10(8-13)6-7-11(14)12(3,4)5/h8-10H,6-7H2,1-5H3/t10-/m0/s1.
What are the key properties of (2R)-6,6-dimethyl-5-oxo-2-propan-2-ylheptanal?
(2R)-6,6-dimethyl-5-oxo-2-propan-2-ylheptanal has a molecular weight of 198.31 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6,6-dimethyl-5-oxo-2-propan-2-ylheptanal is sourced from PubChem (CID 10997984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).