(Z)-5-(4-methylnaphthalen-1-yl)pent-2-enoic acid

C16H16O2 — CID 176715175

IUPAC(Z)-5-(4-methylnaphthalen-1-yl)pent-2-enoic acid
SMILESCc1ccc(CC/C=C\C(=O)O)c2ccccc12
InChIInChI=1S/C16H16O2/c1-12-10-11-13(6-2-5-9-16(17)18)15-8-4-3-7-14(12)15/h3-5,7-11H,2,6H2,1H3,(H,17,18)/b9-5-
InChIKeyPNOJACJPFHVTFS-UITAMQMPSA-N
MW240.30 g/mol
LogP3.72
Rot. Bonds4

About (Z)-5-(4-methylnaphthalen-1-yl)pent-2-enoic acid

(Z)-5-(4-methylnaphthalen-1-yl)pent-2-enoic acid (PubChem CID 176715175) has the molecular formula C16H16O2 and a molecular weight of 240.30 g/mol. Its IUPAC name is (Z)-5-(4-methylnaphthalen-1-yl)pent-2-enoic acid.

Molecular Properties

Compound Name(Z)-5-(4-methylnaphthalen-1-yl)pent-2-enoic acid
PubChem CID176715175
Molecular FormulaC16H16O2
Molecular Weight240.30 g/mol
Exact Mass240.12
IUPAC Name(Z)-5-(4-methylnaphthalen-1-yl)pent-2-enoic acid
SMILESCc1ccc(CC/C=C\C(=O)O)c2ccccc12
InChIInChI=1S/C16H16O2/c1-12-10-11-13(6-2-5-9-16(17)18)15-8-4-3-7-14(12)15/h3-5,7-11H,2,6H2,1H3,(H,17,18)/b9-5-
InChIKeyPNOJACJPFHVTFS-UITAMQMPSA-N
XLogP3.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (Z)-5-(4-methylnaphthalen-1-yl)pent-2-enoic acid?
The IUPAC name of (Z)-5-(4-methylnaphthalen-1-yl)pent-2-enoic acid (CID 176715175) is (Z)-5-(4-methylnaphthalen-1-yl)pent-2-enoic acid.
What is the SMILES notation for (Z)-5-(4-methylnaphthalen-1-yl)pent-2-enoic acid?
The canonical SMILES for (Z)-5-(4-methylnaphthalen-1-yl)pent-2-enoic acid is Cc1ccc(CC/C=C\C(=O)O)c2ccccc12.
What is the InChIKey of (Z)-5-(4-methylnaphthalen-1-yl)pent-2-enoic acid?
The InChIKey is PNOJACJPFHVTFS-UITAMQMPSA-N. The full InChI is InChI=1S/C16H16O2/c1-12-10-11-13(6-2-5-9-16(17)18)15-8-4-3-7-14(12)15/h3-5,7-11H,2,6H2,1H3,(H,17,18)/b9-5-.
What are the key properties of (Z)-5-(4-methylnaphthalen-1-yl)pent-2-enoic acid?
(Z)-5-(4-methylnaphthalen-1-yl)pent-2-enoic acid has a molecular weight of 240.30 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-(4-methylnaphthalen-1-yl)pent-2-enoic acid is sourced from PubChem (CID 176715175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).