(2R,4S)-2,4,6-trimethylheptanal

C10H20O — CID 170849644

IUPAC(2R,4S)-2,4,6-trimethylheptanal
SMILESCC(C)C[C@H](C)C[C@@H](C)C=O
InChIInChI=1S/C10H20O/c1-8(2)5-9(3)6-10(4)7-11/h7-10H,5-6H2,1-4H3/t9-,10+/m0/s1
InChIKeyQSDCTHKAKGHTCN-VHSXEESVSA-N
MW156.27 g/mol
LogP2.89
Rot. Bonds5

About (2R,4S)-2,4,6-trimethylheptanal

(2R,4S)-2,4,6-trimethylheptanal (PubChem CID 170849644) has the molecular formula C10H20O and a molecular weight of 156.27 g/mol. Its IUPAC name is (2R,4S)-2,4,6-trimethylheptanal.

Molecular Properties

Compound Name(2R,4S)-2,4,6-trimethylheptanal
PubChem CID170849644
Molecular FormulaC10H20O
Molecular Weight156.27 g/mol
Exact Mass156.15
IUPAC Name(2R,4S)-2,4,6-trimethylheptanal
SMILESCC(C)C[C@H](C)C[C@@H](C)C=O
InChIInChI=1S/C10H20O/c1-8(2)5-9(3)6-10(4)7-11/h7-10H,5-6H2,1-4H3/t9-,10+/m0/s1
InChIKeyQSDCTHKAKGHTCN-VHSXEESVSA-N
XLogP2.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.27
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R,4R,6R,8R)-2,4,6,8-tetramethylundecanal
CID 10900342
2,4-dimethylhept-6-enal
CID 14532516
2,4,6,8,10,12,14,16,18,20-decamethylhenicosane
CID 123384520
(4R,8R)-2,4,6,8,10-pentamethylundecane
CID 134836322
2,4,5-trimethylhexanal
CID 21437617
acetylene;2,4,6-trimethylheptane
CID 144531255
propane;2,4,6-trimethylheptane
CID 165013878
4,6-dimethylheptanal
CID 57105228
5,7,9-trimethyldecanal
CID 135207816
2-(difluoromethyl)-4-methylpentanal
CID 84763181
2-methyl-4-(methylamino)pentanal
CID 89006106
(2S)-5-butoxy-2,4-dimethylpentanal
CID 89205159

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2,4,6-trimethylheptanal?
The IUPAC name of (2R,4S)-2,4,6-trimethylheptanal (CID 170849644) is (2R,4S)-2,4,6-trimethylheptanal.
What is the SMILES notation for (2R,4S)-2,4,6-trimethylheptanal?
The canonical SMILES for (2R,4S)-2,4,6-trimethylheptanal is CC(C)C[C@H](C)C[C@@H](C)C=O.
What is the InChIKey of (2R,4S)-2,4,6-trimethylheptanal?
The InChIKey is QSDCTHKAKGHTCN-VHSXEESVSA-N. The full InChI is InChI=1S/C10H20O/c1-8(2)5-9(3)6-10(4)7-11/h7-10H,5-6H2,1-4H3/t9-,10+/m0/s1.
What are the key properties of (2R,4S)-2,4,6-trimethylheptanal?
(2R,4S)-2,4,6-trimethylheptanal has a molecular weight of 156.27 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2,4,6-trimethylheptanal is sourced from PubChem (CID 170849644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).