[5-butanoyloxy-4-oxo-2-[(E)-prop-1-enyl]cyclopent-2-en-1-yl] butanoate

C16H22O5 — CID 46192637

IUPAC[5-butanoyloxy-4-oxo-2-[(E)-prop-1-enyl]cyclopent-2-en-1-yl] butanoate
SMILESC/C=C/C1=CC(=O)C(OC(=O)CCC)C1OC(=O)CCC
InChIInChI=1S/C16H22O5/c1-4-7-11-10-12(17)16(21-14(19)9-6-3)15(11)20-13(18)8-5-2/h4,7,10,15-16H,5-6,8-9H2,1-3H3/b7-4+
InChIKeyYWAKCUICJLTVGZ-QPJJXVBHSA-N
MW294.35 g/mol
LogP2.50
Rot. Bonds7

About [5-butanoyloxy-4-oxo-2-[(E)-prop-1-enyl]cyclopent-2-en-1-yl] butanoate

[5-butanoyloxy-4-oxo-2-[(E)-prop-1-enyl]cyclopent-2-en-1-yl] butanoate (PubChem CID 46192637) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is [5-butanoyloxy-4-oxo-2-[(E)-prop-1-enyl]cyclopent-2-en-1-yl] butanoate.

Molecular Properties

Compound Name[5-butanoyloxy-4-oxo-2-[(E)-prop-1-enyl]cyclopent-2-en-1-yl] butanoate
PubChem CID46192637
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name[5-butanoyloxy-4-oxo-2-[(E)-prop-1-enyl]cyclopent-2-en-1-yl] butanoate
SMILESC/C=C/C1=CC(=O)C(OC(=O)CCC)C1OC(=O)CCC
InChIInChI=1S/C16H22O5/c1-4-7-11-10-12(17)16(21-14(19)9-6-3)15(11)20-13(18)8-5-2/h4,7,10,15-16H,5-6,8-9H2,1-3H3/b7-4+
InChIKeyYWAKCUICJLTVGZ-QPJJXVBHSA-N
XLogP2.50
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4E,10E,14Z,16E)-4,14-dimethyl-12,18-dioxo-1,7-dioxacyclooctadeca-4,10,14,16-tetraene-2-carbaldehyde
CID 71535164
(2R,4E,10E,14Z,16E)-4,14-dimethyl-12,18-dioxo-1,7-dioxacyclooctadeca-4,10,14,16-tetraene-2-carbaldehyde
CID 145963663
Diacetyldihydroterrein
CID 11746725
[(1S,5R)-5-acetyloxy-4-oxo-2-[(E)-prop-1-enyl]cyclopent-2-en-1-yl] acetate
CID 10879166
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (6R)-6-butoxycyclohexa-1,3-diene-1-carboxylate
CID 10935740
[(1S,2R)-2-[(2-methylpropan-2-yl)oxy]-5-oxocyclopent-3-en-1-yl] acetate
CID 53235650
8-Epoxygeranyl acetate
CID 129820489
(4S,5R)-4,5-bis(methoxymethoxy)-3-[(E)-prop-1-enyl]cyclopent-2-en-1-one
CID 134895890
methyl 4-[(3E)-deca-1,3-dien-2-yl]-2-ethyl-2,5-dihydrofuran-3-carboxylate
CID 135066989
ethyl (E)-4-[(4R,5R)-2,2-dimethyl-5-prop-2-enoyl-1,3-dioxolan-4-yl]but-2-enoate
CID 138967706
Trichodermester B
CID 170988642
[5-acetyloxy-4-oxo-2-[(E)-prop-1-enyl]cyclopent-2-en-1-yl] acetate
CID 46192636

Frequently Asked Questions

What is the IUPAC name of [5-butanoyloxy-4-oxo-2-[(E)-prop-1-enyl]cyclopent-2-en-1-yl] butanoate?
The IUPAC name of [5-butanoyloxy-4-oxo-2-[(E)-prop-1-enyl]cyclopent-2-en-1-yl] butanoate (CID 46192637) is [5-butanoyloxy-4-oxo-2-[(E)-prop-1-enyl]cyclopent-2-en-1-yl] butanoate.
What is the SMILES notation for [5-butanoyloxy-4-oxo-2-[(E)-prop-1-enyl]cyclopent-2-en-1-yl] butanoate?
The canonical SMILES for [5-butanoyloxy-4-oxo-2-[(E)-prop-1-enyl]cyclopent-2-en-1-yl] butanoate is C/C=C/C1=CC(=O)C(OC(=O)CCC)C1OC(=O)CCC.
What is the InChIKey of [5-butanoyloxy-4-oxo-2-[(E)-prop-1-enyl]cyclopent-2-en-1-yl] butanoate?
The InChIKey is YWAKCUICJLTVGZ-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H22O5/c1-4-7-11-10-12(17)16(21-14(19)9-6-3)15(11)20-13(18)8-5-2/h4,7,10,15-16H,5-6,8-9H2,1-3H3/b7-4+.
What are the key properties of [5-butanoyloxy-4-oxo-2-[(E)-prop-1-enyl]cyclopent-2-en-1-yl] butanoate?
[5-butanoyloxy-4-oxo-2-[(E)-prop-1-enyl]cyclopent-2-en-1-yl] butanoate has a molecular weight of 294.35 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-butanoyloxy-4-oxo-2-[(E)-prop-1-enyl]cyclopent-2-en-1-yl] butanoate is sourced from PubChem (CID 46192637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).