3-methyl-1,4-dioxacyclopentadec-6-en-2-one

C14H24O3 — CID 73115587

IUPAC3-methyl-1,4-dioxacyclopentadec-6-en-2-one
SMILESCC1OCC=CCCCCCCCCOC1=O
InChIInChI=1S/C14H24O3/c1-13-14(15)17-12-10-8-6-4-2-3-5-7-9-11-16-13/h7,9,13H,2-6,8,10-12H2,1H3
InChIKeyYWVYRIDOEZFUKL-UHFFFAOYSA-N
MW240.34 g/mol
LogP3.24
Rot. Bonds

About 3-methyl-1,4-dioxacyclopentadec-6-en-2-one

3-methyl-1,4-dioxacyclopentadec-6-en-2-one (PubChem CID 73115587) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is 3-methyl-1,4-dioxacyclopentadec-6-en-2-one.

Molecular Properties

Compound Name3-methyl-1,4-dioxacyclopentadec-6-en-2-one
PubChem CID73115587
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name3-methyl-1,4-dioxacyclopentadec-6-en-2-one
SMILESCC1OCC=CCCCCCCCCOC1=O
InChIInChI=1S/C14H24O3/c1-13-14(15)17-12-10-8-6-4-2-3-5-7-9-11-16-13/h7,9,13H,2-6,8,10-12H2,1H3
InChIKeyYWVYRIDOEZFUKL-UHFFFAOYSA-N
XLogP3.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

12-Keto-9(2)-octadecen-11-olide
CID 6443929
ethyl (2S,5S)-5-butyl-5-hexyl-2H-furan-2-carboxylate
CID 134928348
2-Cycloocten-1-YL acetate
CID 10997432
Cyclododec-2-en-1-yl acetate
CID 12794161
[(3E)-dodeca-1,3-dien-5-yl] acetate
CID 15084211
4-Acetoxy-2-nonene
CID 21317666
[6-(cyclohexen-1-ylmethyl)-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate
CID 14802795
Non-2-en-4-yl acetate
CID 54438194
Acetoxyacetic acid, undec-2-enyl ester
CID 5353110
dec-9-enyl (RS)-2-allyloxy-propionate
CID 11288647
3-Methyl-1,4-dioxacyclohexadec-7-en-2-one
CID 77756015
methyl (2R,6S)-2-cyclohexyl-3,6-dihydro-2H-pyran-6-carboxylate
CID 10561107

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,4-dioxacyclopentadec-6-en-2-one?
The IUPAC name of 3-methyl-1,4-dioxacyclopentadec-6-en-2-one (CID 73115587) is 3-methyl-1,4-dioxacyclopentadec-6-en-2-one.
What is the SMILES notation for 3-methyl-1,4-dioxacyclopentadec-6-en-2-one?
The canonical SMILES for 3-methyl-1,4-dioxacyclopentadec-6-en-2-one is CC1OCC=CCCCCCCCCOC1=O.
What is the InChIKey of 3-methyl-1,4-dioxacyclopentadec-6-en-2-one?
The InChIKey is YWVYRIDOEZFUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3/c1-13-14(15)17-12-10-8-6-4-2-3-5-7-9-11-16-13/h7,9,13H,2-6,8,10-12H2,1H3.
What are the key properties of 3-methyl-1,4-dioxacyclopentadec-6-en-2-one?
3-methyl-1,4-dioxacyclopentadec-6-en-2-one has a molecular weight of 240.34 g/mol, XLogP of 3.24, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,4-dioxacyclopentadec-6-en-2-one is sourced from PubChem (CID 73115587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).