6-methyl-4-[3-(oxan-2-yloxy)prop-1-ynyl]pyran-2-one

C14H16O4 — CID 11207384

IUPAC6-methyl-4-[3-(oxan-2-yloxy)prop-1-ynyl]pyran-2-one
SMILESCc1cc(C#CCOC2CCCCO2)cc(=O)o1
InChIInChI=1S/C14H16O4/c1-11-9-12(10-13(15)18-11)5-4-8-17-14-6-2-3-7-16-14/h9-10,14H,2-3,6-8H2,1H3
InChIKeyPAMUTLWFUOVKRB-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.84
Rot. Bonds2

About 6-methyl-4-[3-(oxan-2-yloxy)prop-1-ynyl]pyran-2-one

6-methyl-4-[3-(oxan-2-yloxy)prop-1-ynyl]pyran-2-one (PubChem CID 11207384) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 6-methyl-4-[3-(oxan-2-yloxy)prop-1-ynyl]pyran-2-one.

Molecular Properties

Compound Name6-methyl-4-[3-(oxan-2-yloxy)prop-1-ynyl]pyran-2-one
PubChem CID11207384
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name6-methyl-4-[3-(oxan-2-yloxy)prop-1-ynyl]pyran-2-one
SMILESCc1cc(C#CCOC2CCCCO2)cc(=O)o1
InChIInChI=1S/C14H16O4/c1-11-9-12(10-13(15)18-11)5-4-8-17-14-6-2-3-7-16-14/h9-10,14H,2-3,6-8H2,1H3
InChIKeyPAMUTLWFUOVKRB-UHFFFAOYSA-N
XLogP1.84
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-ethyl-4-(oxan-2-yloxymethyl)-6-oxopyran-3-carboxylate
CID 10732689
methyl (2E,4Z)-3-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate
CID 5469965
Methyl 3-methyl-6-(tetrahydro-2H-pyran-2-yloxy)-2,4-hexadienoate
CID 6477579
Methyl 2-methyl-4-(oxan-2-yloxymethyl)-6-oxopyran-3-carboxylate
CID 10826731
1-O-methyl 5-O-(oxan-2-yl) (E)-2-methyl-4-methylidenepent-2-enedioate
CID 139698192
oxan-2-yl (3Z)-5-methoxy-2-methylidenehexa-3,5-dienoate
CID 144680750
Methyl 3-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate
CID 393293
methyl (2E,4E)-3-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate
CID 5785800
methyl (2Z)-2-[6-[5-(oxan-2-yloxy)pent-1-ynyl]-3,4-dihydropyran-2-ylidene]acetate
CID 10495929
methyl (2E)-2-[6-[3-(oxan-2-yloxy)prop-1-ynyl]-3,4-dihydropyran-2-ylidene]acetate
CID 10565561
methyl (2Z)-2-[6-[3-(oxan-2-yloxy)prop-1-ynyl]-3,4-dihydropyran-2-ylidene]acetate
CID 10661304
6-[3-(1,3-Dioxan-2-yl)propyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 10682497

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[3-(oxan-2-yloxy)prop-1-ynyl]pyran-2-one?
The IUPAC name of 6-methyl-4-[3-(oxan-2-yloxy)prop-1-ynyl]pyran-2-one (CID 11207384) is 6-methyl-4-[3-(oxan-2-yloxy)prop-1-ynyl]pyran-2-one.
What is the SMILES notation for 6-methyl-4-[3-(oxan-2-yloxy)prop-1-ynyl]pyran-2-one?
The canonical SMILES for 6-methyl-4-[3-(oxan-2-yloxy)prop-1-ynyl]pyran-2-one is Cc1cc(C#CCOC2CCCCO2)cc(=O)o1.
What is the InChIKey of 6-methyl-4-[3-(oxan-2-yloxy)prop-1-ynyl]pyran-2-one?
The InChIKey is PAMUTLWFUOVKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-11-9-12(10-13(15)18-11)5-4-8-17-14-6-2-3-7-16-14/h9-10,14H,2-3,6-8H2,1H3.
What are the key properties of 6-methyl-4-[3-(oxan-2-yloxy)prop-1-ynyl]pyran-2-one?
6-methyl-4-[3-(oxan-2-yloxy)prop-1-ynyl]pyran-2-one has a molecular weight of 248.28 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[3-(oxan-2-yloxy)prop-1-ynyl]pyran-2-one is sourced from PubChem (CID 11207384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).