(3S)-3-methylhexanal

C7H14O — CID 11389377

IUPAC(3S)-3-methylhexanal
SMILESCCC[C@H](C)CC=O
InChIInChI=1S/C7H14O/c1-3-4-7(2)5-6-8/h6-7H,3-5H2,1-2H3/t7-/m0/s1
InChIKeyZSJUABCTGCNBPF-ZETCQYMHSA-N
MW114.19 g/mol
LogP2.01
Rot. Bonds4

About (3S)-3-methylhexanal

(3S)-3-methylhexanal (PubChem CID 11389377) has the molecular formula C7H14O and a molecular weight of 114.19 g/mol. Its IUPAC name is (3S)-3-methylhexanal.

Molecular Properties

Compound Name(3S)-3-methylhexanal
PubChem CID11389377
Molecular FormulaC7H14O
Molecular Weight114.19 g/mol
Exact Mass114.10
IUPAC Name(3S)-3-methylhexanal
SMILESCCC[C@H](C)CC=O
InChIInChI=1S/C7H14O/c1-3-4-7(2)5-6-8/h6-7H,3-5H2,1-2H3/t7-/m0/s1
InChIKeyZSJUABCTGCNBPF-ZETCQYMHSA-N
XLogP2.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.19
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methylhexanal?
The IUPAC name of (3S)-3-methylhexanal (CID 11389377) is (3S)-3-methylhexanal.
What is the SMILES notation for (3S)-3-methylhexanal?
The canonical SMILES for (3S)-3-methylhexanal is CCC[C@H](C)CC=O.
What is the InChIKey of (3S)-3-methylhexanal?
The InChIKey is ZSJUABCTGCNBPF-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H14O/c1-3-4-7(2)5-6-8/h6-7H,3-5H2,1-2H3/t7-/m0/s1.
What are the key properties of (3S)-3-methylhexanal?
(3S)-3-methylhexanal has a molecular weight of 114.19 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methylhexanal is sourced from PubChem (CID 11389377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).