(3S)-4-hexoxy-3-methylbutanal

C11H22O2 — CID 59869392

IUPAC(3S)-4-hexoxy-3-methylbutanal
SMILESCCCCCCOC[C@@H](C)CC=O
InChIInChI=1S/C11H22O2/c1-3-4-5-6-9-13-10-11(2)7-8-12/h8,11H,3-7,9-10H2,1-2H3/t11-/m0/s1
InChIKeyBEIAPJRCRIVIQL-NSHDSACASA-N
MW186.29 g/mol
LogP2.81
Rot. Bonds9

About (3S)-4-hexoxy-3-methylbutanal

(3S)-4-hexoxy-3-methylbutanal (PubChem CID 59869392) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is (3S)-4-hexoxy-3-methylbutanal.

Molecular Properties

Compound Name(3S)-4-hexoxy-3-methylbutanal
PubChem CID59869392
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Name(3S)-4-hexoxy-3-methylbutanal
SMILESCCCCCCOC[C@@H](C)CC=O
InChIInChI=1S/C11H22O2/c1-3-4-5-6-9-13-10-11(2)7-8-12/h8,11H,3-7,9-10H2,1-2H3/t11-/m0/s1
InChIKeyBEIAPJRCRIVIQL-NSHDSACASA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-2-methylpropoxy)octane
CID 22002962
2-methyl-3-undecoxypropan-1-ol
CID 138675065
3-heptoxypropanal
CID 59708059
1-(2-methylpropoxy)tridecane
CID 91526471
1-(2-methylpropoxy)undecane
CID 58527571
ethoxyethane;1-(2-methylbutoxy)tetracosane
CID 166757399
1-pentoxypropan-2-yl formate
CID 54282831
2-methyl-3-pentoxypropan-1-ol
CID 56616960
2-(2,3-dihexadecoxypropoxy)acetaldehyde
CID 88757487
(2S)-5-butoxy-2,4-dimethylpentanal
CID 89205159
1-tridecoxypropan-2-ol
CID 19798268
(2S)-1-octoxypropan-2-ol
CID 55250295

Frequently Asked Questions

What is the IUPAC name of (3S)-4-hexoxy-3-methylbutanal?
The IUPAC name of (3S)-4-hexoxy-3-methylbutanal (CID 59869392) is (3S)-4-hexoxy-3-methylbutanal.
What is the SMILES notation for (3S)-4-hexoxy-3-methylbutanal?
The canonical SMILES for (3S)-4-hexoxy-3-methylbutanal is CCCCCCOC[C@@H](C)CC=O.
What is the InChIKey of (3S)-4-hexoxy-3-methylbutanal?
The InChIKey is BEIAPJRCRIVIQL-NSHDSACASA-N. The full InChI is InChI=1S/C11H22O2/c1-3-4-5-6-9-13-10-11(2)7-8-12/h8,11H,3-7,9-10H2,1-2H3/t11-/m0/s1.
What are the key properties of (3S)-4-hexoxy-3-methylbutanal?
(3S)-4-hexoxy-3-methylbutanal has a molecular weight of 186.29 g/mol, XLogP of 2.81, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-hexoxy-3-methylbutanal is sourced from PubChem (CID 59869392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).