(4R)-4,5-dimethylhexanal

C8H16O — CID 54430420

IUPAC(4R)-4,5-dimethylhexanal
SMILESCC(C)[C@H](C)CCC=O
InChIInChI=1S/C8H16O/c1-7(2)8(3)5-4-6-9/h6-8H,4-5H2,1-3H3/t8-/m1/s1
InChIKeyWHBVBEDTSHAMHP-MRVPVSSYSA-N
MW128.22 g/mol
LogP2.26
Rot. Bonds4

About (4R)-4,5-dimethylhexanal

(4R)-4,5-dimethylhexanal (PubChem CID 54430420) has the molecular formula C8H16O and a molecular weight of 128.22 g/mol. Its IUPAC name is (4R)-4,5-dimethylhexanal.

Molecular Properties

Compound Name(4R)-4,5-dimethylhexanal
PubChem CID54430420
Molecular FormulaC8H16O
Molecular Weight128.22 g/mol
Exact Mass128.12
IUPAC Name(4R)-4,5-dimethylhexanal
SMILESCC(C)[C@H](C)CCC=O
InChIInChI=1S/C8H16O/c1-7(2)8(3)5-4-6-9/h6-8H,4-5H2,1-3H3/t8-/m1/s1
InChIKeyWHBVBEDTSHAMHP-MRVPVSSYSA-N
XLogP2.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.22
LogP ≤ 52.26
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

methane;4-methylpentanal
CID 87157049
4,6-dimethylheptanal
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6,7-dimethyloct-2-ene
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(3S)-3-methylhexanedial
CID 129384452
4-methylhept-6-ynal
CID 130035295
(4S)-5-hydroxy-4-methylpentanal
CID 172722618
(4R)-5-hydroxy-4-methylpentanal
CID 130949697
7,8-dimethylnon-2-enal
CID 91616525
N-formyl-N-(5-oxopentan-2-yl)formamide
CID 156711678
4,7-dimethylnonanal
CID 87290996
triethyl(3-oxopropyl)phosphanium
CID 89178953
4-(1-aminoethylamino)pentanal
CID 118311398

Frequently Asked Questions

What is the IUPAC name of (4R)-4,5-dimethylhexanal?
The IUPAC name of (4R)-4,5-dimethylhexanal (CID 54430420) is (4R)-4,5-dimethylhexanal.
What is the SMILES notation for (4R)-4,5-dimethylhexanal?
The canonical SMILES for (4R)-4,5-dimethylhexanal is CC(C)[C@H](C)CCC=O.
What is the InChIKey of (4R)-4,5-dimethylhexanal?
The InChIKey is WHBVBEDTSHAMHP-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H16O/c1-7(2)8(3)5-4-6-9/h6-8H,4-5H2,1-3H3/t8-/m1/s1.
What are the key properties of (4R)-4,5-dimethylhexanal?
(4R)-4,5-dimethylhexanal has a molecular weight of 128.22 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4,5-dimethylhexanal is sourced from PubChem (CID 54430420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).