(E)-3-[4-[(E)-2-carboxyprop-1-enyl]naphthalen-2-yl]-2-methylprop-2-enoic acid

C18H16O4 — CID 67681163

IUPAC(E)-3-[4-[(E)-2-carboxyprop-1-enyl]naphthalen-2-yl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1cc(/C=C(\C)C(=O)O)c2ccccc2c1)C(=O)O
InChIInChI=1S/C18H16O4/c1-11(17(19)20)7-13-9-14-5-3-4-6-16(14)15(10-13)8-12(2)18(21)22/h3-10H,1-2H3,(H,19,20)(H,21,22)/b11-7+,12-8+
InChIKeyAEYANIABOAIELC-MKICQXMISA-N
MW296.32 g/mol
LogP3.82
Rot. Bonds4

About (E)-3-[4-[(E)-2-carboxyprop-1-enyl]naphthalen-2-yl]-2-methylprop-2-enoic acid

(E)-3-[4-[(E)-2-carboxyprop-1-enyl]naphthalen-2-yl]-2-methylprop-2-enoic acid (PubChem CID 67681163) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-carboxyprop-1-enyl]naphthalen-2-yl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-2-carboxyprop-1-enyl]naphthalen-2-yl]-2-methylprop-2-enoic acid
PubChem CID67681163
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Name(E)-3-[4-[(E)-2-carboxyprop-1-enyl]naphthalen-2-yl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1cc(/C=C(\C)C(=O)O)c2ccccc2c1)C(=O)O
InChIInChI=1S/C18H16O4/c1-11(17(19)20)7-13-9-14-5-3-4-6-16(14)15(10-13)8-12(2)18(21)22/h3-10H,1-2H3,(H,19,20)(H,21,22)/b11-7+,12-8+
InChIKeyAEYANIABOAIELC-MKICQXMISA-N
XLogP3.82
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.82
H-Bond Donors ≤ 52
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)-3-[4-[(E)-2-carboxyprop-1-enyl]naphthalen-2-yl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-2-carboxyprop-1-enyl]naphthalen-2-yl]-2-methylprop-2-enoic acid (CID 67681163) is (E)-3-[4-[(E)-2-carboxyprop-1-enyl]naphthalen-2-yl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-2-carboxyprop-1-enyl]naphthalen-2-yl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-2-carboxyprop-1-enyl]naphthalen-2-yl]-2-methylprop-2-enoic acid is C/C(=C\c1cc(/C=C(\C)C(=O)O)c2ccccc2c1)C(=O)O.
What is the InChIKey of (E)-3-[4-[(E)-2-carboxyprop-1-enyl]naphthalen-2-yl]-2-methylprop-2-enoic acid?
The InChIKey is AEYANIABOAIELC-MKICQXMISA-N. The full InChI is InChI=1S/C18H16O4/c1-11(17(19)20)7-13-9-14-5-3-4-6-16(14)15(10-13)8-12(2)18(21)22/h3-10H,1-2H3,(H,19,20)(H,21,22)/b11-7+,12-8+.
What are the key properties of (E)-3-[4-[(E)-2-carboxyprop-1-enyl]naphthalen-2-yl]-2-methylprop-2-enoic acid?
(E)-3-[4-[(E)-2-carboxyprop-1-enyl]naphthalen-2-yl]-2-methylprop-2-enoic acid has a molecular weight of 296.32 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-2-carboxyprop-1-enyl]naphthalen-2-yl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 67681163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).