(E,4S)-4-methyl-5-(oxan-2-yloxy)pent-2-enal

C11H18O3 — CID 11183221

IUPAC(E,4S)-4-methyl-5-(oxan-2-yloxy)pent-2-enal
SMILESC[C@@H](/C=C/C=O)COC1CCCCO1
InChIInChI=1S/C11H18O3/c1-10(5-4-7-12)9-14-11-6-2-3-8-13-11/h4-5,7,10-11H,2-3,6,8-9H2,1H3/b5-4+/t10-,11?/m0/s1
InChIKeyGCWOPRBQLSMUBI-BPOVDXBDSA-N
MW198.26 g/mol
LogP1.92
Rot. Bonds5

About (E,4S)-4-methyl-5-(oxan-2-yloxy)pent-2-enal

(E,4S)-4-methyl-5-(oxan-2-yloxy)pent-2-enal (PubChem CID 11183221) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (E,4S)-4-methyl-5-(oxan-2-yloxy)pent-2-enal.

Molecular Properties

Compound Name(E,4S)-4-methyl-5-(oxan-2-yloxy)pent-2-enal
PubChem CID11183221
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(E,4S)-4-methyl-5-(oxan-2-yloxy)pent-2-enal
SMILESC[C@@H](/C=C/C=O)COC1CCCCO1
InChIInChI=1S/C11H18O3/c1-10(5-4-7-12)9-14-11-6-2-3-8-13-11/h4-5,7,10-11H,2-3,6,8-9H2,1H3/b5-4+/t10-,11?/m0/s1
InChIKeyGCWOPRBQLSMUBI-BPOVDXBDSA-N
XLogP1.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(e)-7-Tetrahydropyranyloxy-2-heptenal
CID 14679963
(E)-6-(oxan-2-yloxy)hex-2-enal
CID 13596676
6-[(Oxan-2-yl)oxy]hex-2-enal
CID 53823922
methyl (E,4S)-4-methyl-5-(oxan-2-yloxy)pent-2-enoate
CID 11481583
(E)-1,1-dimethoxy-5-methyl-6-(oxan-2-yloxy)hex-3-en-2-one
CID 5973007
(Z)-6-(oxan-2-yloxy)hex-2-enal
CID 13596677
(E)-2-methyl-5-(oxan-2-yloxy)pent-2-enal
CID 15472805
(Z)-3-methyl-6-(oxan-2-yloxy)hex-3-enal
CID 14805455
7-[(Oxan-2-yl)oxy]hept-2-enal
CID 54196488
3-Methyl-6-(oxan-2-yloxy)hex-3-enal
CID 57292790
2-[(Z)-2,5-dimethylhex-3-enoxy]oxane
CID 59910094
2-(2,5-Dimethylhex-3-enoxy)oxane
CID 72593861

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-methyl-5-(oxan-2-yloxy)pent-2-enal?
The IUPAC name of (E,4S)-4-methyl-5-(oxan-2-yloxy)pent-2-enal (CID 11183221) is (E,4S)-4-methyl-5-(oxan-2-yloxy)pent-2-enal.
What is the SMILES notation for (E,4S)-4-methyl-5-(oxan-2-yloxy)pent-2-enal?
The canonical SMILES for (E,4S)-4-methyl-5-(oxan-2-yloxy)pent-2-enal is C[C@@H](/C=C/C=O)COC1CCCCO1.
What is the InChIKey of (E,4S)-4-methyl-5-(oxan-2-yloxy)pent-2-enal?
The InChIKey is GCWOPRBQLSMUBI-BPOVDXBDSA-N. The full InChI is InChI=1S/C11H18O3/c1-10(5-4-7-12)9-14-11-6-2-3-8-13-11/h4-5,7,10-11H,2-3,6,8-9H2,1H3/b5-4+/t10-,11?/m0/s1.
What are the key properties of (E,4S)-4-methyl-5-(oxan-2-yloxy)pent-2-enal?
(E,4S)-4-methyl-5-(oxan-2-yloxy)pent-2-enal has a molecular weight of 198.26 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-methyl-5-(oxan-2-yloxy)pent-2-enal is sourced from PubChem (CID 11183221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).