ethyl (E)-3-(6-oxo-2-pentylpyran-3-yl)prop-2-enoate

C15H20O4 — CID 11184634

IUPACethyl (E)-3-(6-oxo-2-pentylpyran-3-yl)prop-2-enoate
SMILESCCCCCc1oc(=O)ccc1/C=C/C(=O)OCC
InChIInChI=1S/C15H20O4/c1-3-5-6-7-13-12(9-11-15(17)19-13)8-10-14(16)18-4-2/h8-11H,3-7H2,1-2H3/b10-8+
InChIKeyAKVWQKLGAJNVHA-CSKARUKUSA-N
MW264.32 g/mol
LogP2.95
Rot. Bonds7

About ethyl (E)-3-(6-oxo-2-pentylpyran-3-yl)prop-2-enoate

ethyl (E)-3-(6-oxo-2-pentylpyran-3-yl)prop-2-enoate (PubChem CID 11184634) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is ethyl (E)-3-(6-oxo-2-pentylpyran-3-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(6-oxo-2-pentylpyran-3-yl)prop-2-enoate
PubChem CID11184634
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Nameethyl (E)-3-(6-oxo-2-pentylpyran-3-yl)prop-2-enoate
SMILESCCCCCc1oc(=O)ccc1/C=C/C(=O)OCC
InChIInChI=1S/C15H20O4/c1-3-5-6-7-13-12(9-11-15(17)19-13)8-10-14(16)18-4-2/h8-11H,3-7H2,1-2H3/b10-8+
InChIKeyAKVWQKLGAJNVHA-CSKARUKUSA-N
XLogP2.95
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-n-pentyl-2H-pyran-2-one
CID 33960
Phomopsinone A
CID 101578423
5,6,7,8-tetrahydro-2H-chromen-2-one
CID 3964390
2H-Pyran-2-one, 4-methyl-6-pentyl-
CID 11401122
Pyrenocine M
CID 76331085
6-Hexyl-4-methylpyran-2-one
CID 11183167
6-Heptyl-4-methylpyran-2-one
CID 21520139
Daldiniapyrone
CID 10912069
6-Heptyl-2H-pyran-2-one
CID 12271150
Angeloylsenkyunolide F
CID 131752734
6-methyl-4-[(E)-3-(oxan-4-yloxy)prop-1-enyl]pyran-2-one
CID 44344394
5-Butyl-6-(hydroxymethyl)-4-methoxy-2h-pyran-2-one
CID 102367318

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(6-oxo-2-pentylpyran-3-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(6-oxo-2-pentylpyran-3-yl)prop-2-enoate (CID 11184634) is ethyl (E)-3-(6-oxo-2-pentylpyran-3-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(6-oxo-2-pentylpyran-3-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(6-oxo-2-pentylpyran-3-yl)prop-2-enoate is CCCCCc1oc(=O)ccc1/C=C/C(=O)OCC.
What is the InChIKey of ethyl (E)-3-(6-oxo-2-pentylpyran-3-yl)prop-2-enoate?
The InChIKey is AKVWQKLGAJNVHA-CSKARUKUSA-N. The full InChI is InChI=1S/C15H20O4/c1-3-5-6-7-13-12(9-11-15(17)19-13)8-10-14(16)18-4-2/h8-11H,3-7H2,1-2H3/b10-8+.
What are the key properties of ethyl (E)-3-(6-oxo-2-pentylpyran-3-yl)prop-2-enoate?
ethyl (E)-3-(6-oxo-2-pentylpyran-3-yl)prop-2-enoate has a molecular weight of 264.32 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(6-oxo-2-pentylpyran-3-yl)prop-2-enoate is sourced from PubChem (CID 11184634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).