(E)-5-(6-methoxynaphthalen-2-yl)pent-2-enoic acid

C16H16O3 — CID 116865989

IUPAC(E)-5-(6-methoxynaphthalen-2-yl)pent-2-enoic acid
SMILESCOc1ccc2cc(CC/C=C/C(=O)O)ccc2c1
InChIInChI=1S/C16H16O3/c1-19-15-9-8-13-10-12(6-7-14(13)11-15)4-2-3-5-16(17)18/h3,5-11H,2,4H2,1H3,(H,17,18)/b5-3+
InChIKeyOZXLPOOQXKRMKU-HWKANZROSA-N
MW256.30 g/mol
LogP3.42
Rot. Bonds5

About (E)-5-(6-methoxynaphthalen-2-yl)pent-2-enoic acid

(E)-5-(6-methoxynaphthalen-2-yl)pent-2-enoic acid (PubChem CID 116865989) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is (E)-5-(6-methoxynaphthalen-2-yl)pent-2-enoic acid.

Molecular Properties

Compound Name(E)-5-(6-methoxynaphthalen-2-yl)pent-2-enoic acid
PubChem CID116865989
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name(E)-5-(6-methoxynaphthalen-2-yl)pent-2-enoic acid
SMILESCOc1ccc2cc(CC/C=C/C(=O)O)ccc2c1
InChIInChI=1S/C16H16O3/c1-19-15-9-8-13-10-12(6-7-14(13)11-15)4-2-3-5-16(17)18/h3,5-11H,2,4H2,1H3,(H,17,18)/b5-3+
InChIKeyOZXLPOOQXKRMKU-HWKANZROSA-N
XLogP3.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-5-(6-methoxynaphthalen-2-yl)pent-2-enoic acid?
The IUPAC name of (E)-5-(6-methoxynaphthalen-2-yl)pent-2-enoic acid (CID 116865989) is (E)-5-(6-methoxynaphthalen-2-yl)pent-2-enoic acid.
What is the SMILES notation for (E)-5-(6-methoxynaphthalen-2-yl)pent-2-enoic acid?
The canonical SMILES for (E)-5-(6-methoxynaphthalen-2-yl)pent-2-enoic acid is COc1ccc2cc(CC/C=C/C(=O)O)ccc2c1.
What is the InChIKey of (E)-5-(6-methoxynaphthalen-2-yl)pent-2-enoic acid?
The InChIKey is OZXLPOOQXKRMKU-HWKANZROSA-N. The full InChI is InChI=1S/C16H16O3/c1-19-15-9-8-13-10-12(6-7-14(13)11-15)4-2-3-5-16(17)18/h3,5-11H,2,4H2,1H3,(H,17,18)/b5-3+.
What are the key properties of (E)-5-(6-methoxynaphthalen-2-yl)pent-2-enoic acid?
(E)-5-(6-methoxynaphthalen-2-yl)pent-2-enoic acid has a molecular weight of 256.30 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(6-methoxynaphthalen-2-yl)pent-2-enoic acid is sourced from PubChem (CID 116865989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).