(3S)-3-methyl-6-(oxolan-2-yloxy)hexanal

C11H20O3 — CID 18601301

IUPAC(3S)-3-methyl-6-(oxolan-2-yloxy)hexanal
SMILESC[C@H](CC=O)CCCOC1CCCO1
InChIInChI=1S/C11H20O3/c1-10(6-7-12)4-2-8-13-11-5-3-9-14-11/h7,10-11H,2-6,8-9H2,1H3/t10-,11?/m0/s1
InChIKeyUBDIHRDOMPXEDD-VUWPPUDQSA-N
MW200.28 g/mol
LogP2.14
Rot. Bonds7

About (3S)-3-methyl-6-(oxolan-2-yloxy)hexanal

(3S)-3-methyl-6-(oxolan-2-yloxy)hexanal (PubChem CID 18601301) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is (3S)-3-methyl-6-(oxolan-2-yloxy)hexanal.

Molecular Properties

Compound Name(3S)-3-methyl-6-(oxolan-2-yloxy)hexanal
PubChem CID18601301
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name(3S)-3-methyl-6-(oxolan-2-yloxy)hexanal
SMILESC[C@H](CC=O)CCCOC1CCCO1
InChIInChI=1S/C11H20O3/c1-10(6-7-12)4-2-8-13-11-5-3-9-14-11/h7,10-11H,2-6,8-9H2,1H3/t10-,11?/m0/s1
InChIKeyUBDIHRDOMPXEDD-VUWPPUDQSA-N
XLogP2.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(3R)-3-methyl-12-(oxan-2-yloxy)dodecanal
CID 10469994
3-methyl-4-(oxan-2-yloxy)butanal
CID 58732523
2-[(15S)-15-methylpentacosoxy]oxane
CID 71379039
2-(6-methylheptoxy)oxane
CID 139685112
2-[(3S,7R)-3,7,11-trimethyldodecoxy]oxane
CID 70570325
1-(oxolan-2-yloxy)propan-2-ol
CID 172822303
2-[4,4-bis[di(propan-2-yloxy)phosphoryl]butoxy]oxane
CID 91259156
2-(3-methylpentoxy)oxane
CID 14309360
7-(oxan-2-yloxy)hept-2-enal
CID 54196488
trimethyl-[4-(oxan-2-yloxy)butoxy]silane
CID 11218840
2-(3-methylsulfanylpropoxy)oxolane
CID 89213658
2-(4-bromohex-5-enoxy)oxane
CID 139711941

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-6-(oxolan-2-yloxy)hexanal?
The IUPAC name of (3S)-3-methyl-6-(oxolan-2-yloxy)hexanal (CID 18601301) is (3S)-3-methyl-6-(oxolan-2-yloxy)hexanal.
What is the SMILES notation for (3S)-3-methyl-6-(oxolan-2-yloxy)hexanal?
The canonical SMILES for (3S)-3-methyl-6-(oxolan-2-yloxy)hexanal is C[C@H](CC=O)CCCOC1CCCO1.
What is the InChIKey of (3S)-3-methyl-6-(oxolan-2-yloxy)hexanal?
The InChIKey is UBDIHRDOMPXEDD-VUWPPUDQSA-N. The full InChI is InChI=1S/C11H20O3/c1-10(6-7-12)4-2-8-13-11-5-3-9-14-11/h7,10-11H,2-6,8-9H2,1H3/t10-,11?/m0/s1.
What are the key properties of (3S)-3-methyl-6-(oxolan-2-yloxy)hexanal?
(3S)-3-methyl-6-(oxolan-2-yloxy)hexanal has a molecular weight of 200.28 g/mol, XLogP of 2.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-6-(oxolan-2-yloxy)hexanal is sourced from PubChem (CID 18601301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).