[5-oxo-6-(3-prop-1-en-2-ylhexyl)-2H-pyran-2-yl] acetate

C16H24O4 — CID 135053300

IUPAC[5-oxo-6-(3-prop-1-en-2-ylhexyl)-2H-pyran-2-yl] acetate
SMILESC=C(C)C(CCC)CCC1OC(OC(C)=O)C=CC1=O
InChIInChI=1S/C16H24O4/c1-5-6-13(11(2)3)7-9-15-14(18)8-10-16(20-15)19-12(4)17/h8,10,13,15-16H,2,5-7,9H2,1,3-4H3
InChIKeyPMBMXJDMUUNVRS-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.17
Rot. Bonds7

About [5-oxo-6-(3-prop-1-en-2-ylhexyl)-2H-pyran-2-yl] acetate

[5-oxo-6-(3-prop-1-en-2-ylhexyl)-2H-pyran-2-yl] acetate (PubChem CID 135053300) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is [5-oxo-6-(3-prop-1-en-2-ylhexyl)-2H-pyran-2-yl] acetate.

Molecular Properties

Compound Name[5-oxo-6-(3-prop-1-en-2-ylhexyl)-2H-pyran-2-yl] acetate
PubChem CID135053300
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name[5-oxo-6-(3-prop-1-en-2-ylhexyl)-2H-pyran-2-yl] acetate
SMILESC=C(C)C(CCC)CCC1OC(OC(C)=O)C=CC1=O
InChIInChI=1S/C16H24O4/c1-5-6-13(11(2)3)7-9-15-14(18)8-10-16(20-15)19-12(4)17/h8,10,13,15-16H,2,5-7,9H2,1,3-4H3
InChIKeyPMBMXJDMUUNVRS-UHFFFAOYSA-N
XLogP3.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

Laevinone A
CID 5326391
[(4S,5S,7Z,10R,11R)-7-methyl-6,9,13-trioxo-4,10-bis(prop-1-en-2-yl)-12-oxabicyclo[9.2.1]tetradeca-1(14),7-dien-5-yl] acetate
CID 11560083
[(2S,6R)-2-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-6-yl]methyl (Z)-octadec-9-enoate
CID 44376078
[(1R,2S,8aR)-4,7-dimethyl-6-oxo-1-propan-2-yl-2,3,5,8a-tetrahydro-1H-naphthalen-2-yl] (E)-but-2-enoate
CID 162853160
[6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl acetate
CID 14802848
[(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl acetate
CID 14802849
[(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 15024572
(2R,4S,4aR,8aR)-3',4,7-trimethylspiro[4,4a,5,8a-tetrahydro-3H-chromene-2,5'-furan]-2',8-dione
CID 138965416
[(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl (Z)-octadec-9-enoate
CID 15024570
[(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 15024571
[(2Z,5S,11S,12S)-3,14-dimethyl-7,13-dioxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[10.3.1.15,8]heptadeca-2,8(17),14-trien-1-yl] acetate
CID 11954567
2-hydroxy-6-(4-methyl-3-propan-2-ylpent-4-enyl)-2H-pyran-5-one
CID 13005830

Frequently Asked Questions

What is the IUPAC name of [5-oxo-6-(3-prop-1-en-2-ylhexyl)-2H-pyran-2-yl] acetate?
The IUPAC name of [5-oxo-6-(3-prop-1-en-2-ylhexyl)-2H-pyran-2-yl] acetate (CID 135053300) is [5-oxo-6-(3-prop-1-en-2-ylhexyl)-2H-pyran-2-yl] acetate.
What is the SMILES notation for [5-oxo-6-(3-prop-1-en-2-ylhexyl)-2H-pyran-2-yl] acetate?
The canonical SMILES for [5-oxo-6-(3-prop-1-en-2-ylhexyl)-2H-pyran-2-yl] acetate is C=C(C)C(CCC)CCC1OC(OC(C)=O)C=CC1=O.
What is the InChIKey of [5-oxo-6-(3-prop-1-en-2-ylhexyl)-2H-pyran-2-yl] acetate?
The InChIKey is PMBMXJDMUUNVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-5-6-13(11(2)3)7-9-15-14(18)8-10-16(20-15)19-12(4)17/h8,10,13,15-16H,2,5-7,9H2,1,3-4H3.
What are the key properties of [5-oxo-6-(3-prop-1-en-2-ylhexyl)-2H-pyran-2-yl] acetate?
[5-oxo-6-(3-prop-1-en-2-ylhexyl)-2H-pyran-2-yl] acetate has a molecular weight of 280.36 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-oxo-6-(3-prop-1-en-2-ylhexyl)-2H-pyran-2-yl] acetate is sourced from PubChem (CID 135053300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).