(1,4-dioxonaphthalen-2-yl)methyl propanoate

C14H12O4 — CID 139943491

IUPAC(1,4-dioxonaphthalen-2-yl)methyl propanoate
SMILESCCC(=O)OCC1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C14H12O4/c1-2-13(16)18-8-9-7-12(15)10-5-3-4-6-11(10)14(9)17/h3-7H,2,8H2,1H3
InChIKeyZMQGZUAPPLZHSL-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.95
Rot. Bonds3

About (1,4-dioxonaphthalen-2-yl)methyl propanoate

(1,4-dioxonaphthalen-2-yl)methyl propanoate (PubChem CID 139943491) has the molecular formula C14H12O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is (1,4-dioxonaphthalen-2-yl)methyl propanoate.

Molecular Properties

Compound Name(1,4-dioxonaphthalen-2-yl)methyl propanoate
PubChem CID139943491
Molecular FormulaC14H12O4
Molecular Weight244.25 g/mol
Exact Mass244.07
IUPAC Name(1,4-dioxonaphthalen-2-yl)methyl propanoate
SMILESCCC(=O)OCC1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C14H12O4/c1-2-13(16)18-8-9-7-12(15)10-5-3-4-6-11(10)14(9)17/h3-7H,2,8H2,1H3
InChIKeyZMQGZUAPPLZHSL-UHFFFAOYSA-N
XLogP1.95
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

2-methylnaphthalene-1,4-dione;methyl propanoate
CID 68918389
ethyl 2-(1,4-dioxonaphthalen-2-yl)oxypropanoate
CID 170944084
2-hexylnaphthalene-1,4-dione
CID 14200725
2-heptylnaphthalene-1,4-dione
CID 3016258
benzyl propanoate;hydrochloride
CID 140986165
2-[(2S)-2-acetylpent-4-ynyl]naphthalene-1,4-dione
CID 164978173
2-[3-[2-(2-methoxyethoxy)ethoxy]propyl]naphthalene-1,4-dione
CID 159661269
2-(2-oxo-3-phenylpropyl)naphthalene-1,4-dione
CID 146979645
ethanol;2-methylnaphthalene-1,4-dione
CID 175255751
2-[(3-methoxyphenyl)methoxymethyl]naphthalene-1,4-dione
CID 139943537
2-dec-3-ynylnaphthalene-1,4-dione
CID 165064818
ethyl 3-(1,4-dioxonaphthalen-2-yl)prop-2-enoate
CID 71425400

Frequently Asked Questions

What is the IUPAC name of (1,4-dioxonaphthalen-2-yl)methyl propanoate?
The IUPAC name of (1,4-dioxonaphthalen-2-yl)methyl propanoate (CID 139943491) is (1,4-dioxonaphthalen-2-yl)methyl propanoate.
What is the SMILES notation for (1,4-dioxonaphthalen-2-yl)methyl propanoate?
The canonical SMILES for (1,4-dioxonaphthalen-2-yl)methyl propanoate is CCC(=O)OCC1=CC(=O)c2ccccc2C1=O.
What is the InChIKey of (1,4-dioxonaphthalen-2-yl)methyl propanoate?
The InChIKey is ZMQGZUAPPLZHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4/c1-2-13(16)18-8-9-7-12(15)10-5-3-4-6-11(10)14(9)17/h3-7H,2,8H2,1H3.
What are the key properties of (1,4-dioxonaphthalen-2-yl)methyl propanoate?
(1,4-dioxonaphthalen-2-yl)methyl propanoate has a molecular weight of 244.25 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dioxonaphthalen-2-yl)methyl propanoate is sourced from PubChem (CID 139943491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).