(2S)-2,6-dimethyl-5-oxoheptanal

C9H16O2 — CID 10511104

IUPAC(2S)-2,6-dimethyl-5-oxoheptanal
SMILESCC(C=O)CCC(=O)C(C)C
InChIInChI=1S/C9H16O2/c1-7(2)9(11)5-4-8(3)6-10/h6-8H,4-5H2,1-3H3
InChIKeyMKFPVXBFNKUTFE-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.83
Rot. Bonds5

About (2S)-2,6-dimethyl-5-oxoheptanal

(2S)-2,6-dimethyl-5-oxoheptanal (PubChem CID 10511104) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is (2S)-2,6-dimethyl-5-oxoheptanal.

Molecular Properties

Compound Name(2S)-2,6-dimethyl-5-oxoheptanal
PubChem CID10511104
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name(2S)-2,6-dimethyl-5-oxoheptanal
SMILESCC(C=O)CCC(=O)C(C)C
InChIInChI=1S/C9H16O2/c1-7(2)9(11)5-4-8(3)6-10/h6-8H,4-5H2,1-3H3
InChIKeyMKFPVXBFNKUTFE-UHFFFAOYSA-N
XLogP1.83
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-ethyl-2-methyl-5-oxodecanal
CID 170308949
2,6,10-trimethyl-5-oxoundec-9-enal
CID 101143441
(3R)-3,7-dimethyl-6-oxooctanal
CID 59012716
2-methyl-5-oxooctanal
CID 155026119
(4S)-N-iodo-N,4-dimethyl-5-oxopentanamide
CID 137393180
(E)-2-methyl-5,8-dioxonon-6-enal
CID 58435612
2-methyl-6-oxoheptanal
CID 14561323
(2R)-2-methyl-5-methylideneheptanal
CID 10240896
6-hydroxy-2-methyloctan-3-one
CID 79429661
4-hydroxy-2,8-dimethylnonane-3,7-dione
CID 58193316
(2S)-2-methyl-5-oxo-5-piperidin-1-ylpentanal
CID 90877548
4-amino-2,8-dimethylnonane-3,7-dione
CID 90394699

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-dimethyl-5-oxoheptanal?
The IUPAC name of (2S)-2,6-dimethyl-5-oxoheptanal (CID 10511104) is (2S)-2,6-dimethyl-5-oxoheptanal.
What is the SMILES notation for (2S)-2,6-dimethyl-5-oxoheptanal?
The canonical SMILES for (2S)-2,6-dimethyl-5-oxoheptanal is CC(C=O)CCC(=O)C(C)C.
What is the InChIKey of (2S)-2,6-dimethyl-5-oxoheptanal?
The InChIKey is MKFPVXBFNKUTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-7(2)9(11)5-4-8(3)6-10/h6-8H,4-5H2,1-3H3.
What are the key properties of (2S)-2,6-dimethyl-5-oxoheptanal?
(2S)-2,6-dimethyl-5-oxoheptanal has a molecular weight of 156.22 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-dimethyl-5-oxoheptanal is sourced from PubChem (CID 10511104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).