2-methyl-3-[2-(oxan-2-yloxy)-5-oxocyclohexyl]prop-2-enal

C15H22O4 — CID 139608746

IUPAC2-methyl-3-[2-(oxan-2-yloxy)-5-oxocyclohexyl]prop-2-enal
SMILESCC(C=O)=CC1CC(=O)CCC1OC1CCCCO1
InChIInChI=1S/C15H22O4/c1-11(10-16)8-12-9-13(17)5-6-14(12)19-15-4-2-3-7-18-15/h8,10,12,14-15H,2-7,9H2,1H3
InChIKeyUVDDHMDUPSHYLR-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.41
Rot. Bonds4

About 2-methyl-3-[2-(oxan-2-yloxy)-5-oxocyclohexyl]prop-2-enal

2-methyl-3-[2-(oxan-2-yloxy)-5-oxocyclohexyl]prop-2-enal (PubChem CID 139608746) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-methyl-3-[2-(oxan-2-yloxy)-5-oxocyclohexyl]prop-2-enal.

Molecular Properties

Compound Name2-methyl-3-[2-(oxan-2-yloxy)-5-oxocyclohexyl]prop-2-enal
PubChem CID139608746
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name2-methyl-3-[2-(oxan-2-yloxy)-5-oxocyclohexyl]prop-2-enal
SMILESCC(C=O)=CC1CC(=O)CCC1OC1CCCCO1
InChIInChI=1S/C15H22O4/c1-11(10-16)8-12-9-13(17)5-6-14(12)19-15-4-2-3-7-18-15/h8,10,12,14-15H,2-7,9H2,1H3
InChIKeyUVDDHMDUPSHYLR-UHFFFAOYSA-N
XLogP2.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-methyl-3-[2-(oxan-2-yloxy)-4-oxocyclopentyl]but-2-enal
CID 139608730
(2S)-2-(2-methylpropyl)-3-(oxan-2-yloxy)-5-oxopyrrolidine-1-carboxylic acid
CID 67946379
2-[(1S,2S)-2-methylcyclohexyl]oxyoxane
CID 10104198
4-[(E)-1-(oxan-2-yloxy)prop-1-en-2-yl]benzaldehyde
CID 11253628
(3aR,5R,6aS)-4-(hydroxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 73357579
(3aR,6aS)-4-(hydroxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 67875628
methyl 2-[(1R,2S)-2-(methoxymethyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]acetate
CID 22828442
2-(oxan-2-yloxy)cyclopentan-1-ol
CID 86732994
[(1S,2S)-2-[(2R)-oxan-2-yl]oxycyclopentyl]methanol
CID 98113125
trans-(1R,2R)-2-[(2S)-oxan-2-yl]oxycyclopropan-1-amine
CID 124784404
cis-(1S,2R)-2-[(2S)-oxan-2-yl]oxycyclopropan-1-amine
CID 86316698
(4S)-4-(oxan-2-yloxy)oxolan-2-one
CID 139705709

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-(oxan-2-yloxy)-5-oxocyclohexyl]prop-2-enal?
The IUPAC name of 2-methyl-3-[2-(oxan-2-yloxy)-5-oxocyclohexyl]prop-2-enal (CID 139608746) is 2-methyl-3-[2-(oxan-2-yloxy)-5-oxocyclohexyl]prop-2-enal.
What is the SMILES notation for 2-methyl-3-[2-(oxan-2-yloxy)-5-oxocyclohexyl]prop-2-enal?
The canonical SMILES for 2-methyl-3-[2-(oxan-2-yloxy)-5-oxocyclohexyl]prop-2-enal is CC(C=O)=CC1CC(=O)CCC1OC1CCCCO1.
What is the InChIKey of 2-methyl-3-[2-(oxan-2-yloxy)-5-oxocyclohexyl]prop-2-enal?
The InChIKey is UVDDHMDUPSHYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-11(10-16)8-12-9-13(17)5-6-14(12)19-15-4-2-3-7-18-15/h8,10,12,14-15H,2-7,9H2,1H3.
What are the key properties of 2-methyl-3-[2-(oxan-2-yloxy)-5-oxocyclohexyl]prop-2-enal?
2-methyl-3-[2-(oxan-2-yloxy)-5-oxocyclohexyl]prop-2-enal has a molecular weight of 266.34 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-(oxan-2-yloxy)-5-oxocyclohexyl]prop-2-enal is sourced from PubChem (CID 139608746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).