(4-formylnaphthalen-1-yl) acetate

C13H10O3 — CID 15584813

IUPAC(4-formylnaphthalen-1-yl) acetate
SMILESCC(=O)Oc1ccc(C=O)c2ccccc12
InChIInChI=1S/C13H10O3/c1-9(15)16-13-7-6-10(8-14)11-4-2-3-5-12(11)13/h2-8H,1H3
InChIKeyRPKGHSQSLORRGV-UHFFFAOYSA-N
MW214.22 g/mol
LogP2.58
Rot. Bonds2

About (4-formylnaphthalen-1-yl) acetate

(4-formylnaphthalen-1-yl) acetate (PubChem CID 15584813) has the molecular formula C13H10O3 and a molecular weight of 214.22 g/mol. Its IUPAC name is (4-formylnaphthalen-1-yl) acetate.

Molecular Properties

Compound Name(4-formylnaphthalen-1-yl) acetate
PubChem CID15584813
Molecular FormulaC13H10O3
Molecular Weight214.22 g/mol
Exact Mass214.06
IUPAC Name(4-formylnaphthalen-1-yl) acetate
SMILESCC(=O)Oc1ccc(C=O)c2ccccc12
InChIInChI=1S/C13H10O3/c1-9(15)16-13-7-6-10(8-14)11-4-2-3-5-12(11)13/h2-8H,1H3
InChIKeyRPKGHSQSLORRGV-UHFFFAOYSA-N
XLogP2.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-formyl-2,3-dimethylphenyl) acetate
CID 88936009
[2-(bromomethoxy)-3-formylphenyl] acetate
CID 90920473
(1-formylnaphthalen-2-yl) acetate
CID 2063426
4-acetylnaphthalene-1-carbaldehyde
CID 59092057
(5-acetyloxy-1-methylnaphthalen-2-yl) acetate
CID 68947092
4-(sulfanylmethoxy)naphthalene-1-carbaldehyde
CID 88819340
methyl 4-formylnaphthalene-1-carboxylate
CID 10330854
(2-chloro-3-formyl-6-methoxyphenyl) acetate
CID 14450993
(2-ethyl-6-formylphenyl) acetate
CID 156902957
triphenylen-1-yl acetate
CID 87276472
[2-[(E)-3-oxoprop-1-enyl]phenyl] acetate
CID 6069153
[4-(3-acetyloxynaphthalen-1-yl)naphthalen-1-yl] acetate
CID 123134091

Frequently Asked Questions

What is the IUPAC name of (4-formylnaphthalen-1-yl) acetate?
The IUPAC name of (4-formylnaphthalen-1-yl) acetate (CID 15584813) is (4-formylnaphthalen-1-yl) acetate.
What is the SMILES notation for (4-formylnaphthalen-1-yl) acetate?
The canonical SMILES for (4-formylnaphthalen-1-yl) acetate is CC(=O)Oc1ccc(C=O)c2ccccc12.
What is the InChIKey of (4-formylnaphthalen-1-yl) acetate?
The InChIKey is RPKGHSQSLORRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O3/c1-9(15)16-13-7-6-10(8-14)11-4-2-3-5-12(11)13/h2-8H,1H3.
What are the key properties of (4-formylnaphthalen-1-yl) acetate?
(4-formylnaphthalen-1-yl) acetate has a molecular weight of 214.22 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formylnaphthalen-1-yl) acetate is sourced from PubChem (CID 15584813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).