(2-oxochromen-7-yl) (E)-3-methylpent-2-enoate

C15H14O4 — CID 87532095

IUPAC(2-oxochromen-7-yl) (E)-3-methylpent-2-enoate
SMILESCC/C(C)=C/C(=O)Oc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C15H14O4/c1-3-10(2)8-15(17)18-12-6-4-11-5-7-14(16)19-13(11)9-12/h4-9H,3H2,1-2H3/b10-8+
InChIKeyNBKWLWYMSGQODP-CSKARUKUSA-N
MW258.27 g/mol
LogP3.05
Rot. Bonds3

About (2-oxochromen-7-yl) (E)-3-methylpent-2-enoate

(2-oxochromen-7-yl) (E)-3-methylpent-2-enoate (PubChem CID 87532095) has the molecular formula C15H14O4 and a molecular weight of 258.27 g/mol. Its IUPAC name is (2-oxochromen-7-yl) (E)-3-methylpent-2-enoate.

Molecular Properties

Compound Name(2-oxochromen-7-yl) (E)-3-methylpent-2-enoate
PubChem CID87532095
Molecular FormulaC15H14O4
Molecular Weight258.27 g/mol
Exact Mass258.09
IUPAC Name(2-oxochromen-7-yl) (E)-3-methylpent-2-enoate
SMILESCC/C(C)=C/C(=O)Oc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C15H14O4/c1-3-10(2)8-15(17)18-12-6-4-11-5-7-14(16)19-13(11)9-12/h4-9H,3H2,1-2H3/b10-8+
InChIKeyNBKWLWYMSGQODP-CSKARUKUSA-N
XLogP3.05
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-oxochromen-7-yl) butanoate
CID 781717
(2-oxochromen-7-yl) 2-methylpropanoate
CID 10966364
(2-oxochromen-7-yl) heptanoate
CID 87647336
(2-oxochromen-7-yl) 2,3,3-trimethyl-2-propylpentanoate
CID 134576888
7-(4-methylhexan-3-yloxy)chromen-2-one
CID 71536673
(2-oxochromen-7-yl) (2-methyl-3-oxopentyl)sulfanylformate
CID 158068015
2-methyl-4-(2-oxochromen-7-yl)oxybut-2-enoic acid
CID 162948387
(2-oxochromen-7-yl) 2-ethylhexanoate
CID 71476038
(2-oxochromen-7-yl) 2-chloroprop-2-enoate
CID 21251841
7-(2-methylprop-2-enoxy)chromen-2-one
CID 875202
(2-oxochromen-7-yl) octadeca-6,9,12-trienoate
CID 53393978
7-(5-methylhexan-3-yloxy)chromen-2-one
CID 71536672

Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-7-yl) (E)-3-methylpent-2-enoate?
The IUPAC name of (2-oxochromen-7-yl) (E)-3-methylpent-2-enoate (CID 87532095) is (2-oxochromen-7-yl) (E)-3-methylpent-2-enoate.
What is the SMILES notation for (2-oxochromen-7-yl) (E)-3-methylpent-2-enoate?
The canonical SMILES for (2-oxochromen-7-yl) (E)-3-methylpent-2-enoate is CC/C(C)=C/C(=O)Oc1ccc2ccc(=O)oc2c1.
What is the InChIKey of (2-oxochromen-7-yl) (E)-3-methylpent-2-enoate?
The InChIKey is NBKWLWYMSGQODP-CSKARUKUSA-N. The full InChI is InChI=1S/C15H14O4/c1-3-10(2)8-15(17)18-12-6-4-11-5-7-14(16)19-13(11)9-12/h4-9H,3H2,1-2H3/b10-8+.
What are the key properties of (2-oxochromen-7-yl) (E)-3-methylpent-2-enoate?
(2-oxochromen-7-yl) (E)-3-methylpent-2-enoate has a molecular weight of 258.27 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-7-yl) (E)-3-methylpent-2-enoate is sourced from PubChem (CID 87532095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).