6-[1-(2-methylprop-2-enoyloxy)ethyl]-2H-naphthalene-1,2,6-tricarboxylic acid

C19H18O8 — CID 66586191

IUPAC6-[1-(2-methylprop-2-enoyloxy)ethyl]-2H-naphthalene-1,2,6-tricarboxylic acid
SMILESC=C(C)C(=O)OC(C)C1(C(=O)O)C=CC2=C(C(=O)O)C(C(=O)O)C=CC2=C1
InChIInChI=1S/C19H18O8/c1-9(2)17(24)27-10(3)19(18(25)26)7-6-12-11(8-19)4-5-13(15(20)21)14(12)16(22)23/h4-8,10,13H,1H2,2-3H3,(H,20,21)(H,22,23)(H,25,26)
InChIKeyUFJDLULAJZMLIZ-UHFFFAOYSA-N
MW374.35 g/mol
LogP1.71
Rot. Bonds6

About 6-[1-(2-methylprop-2-enoyloxy)ethyl]-2H-naphthalene-1,2,6-tricarboxylic acid

6-[1-(2-methylprop-2-enoyloxy)ethyl]-2H-naphthalene-1,2,6-tricarboxylic acid (PubChem CID 66586191) has the molecular formula C19H18O8 and a molecular weight of 374.35 g/mol. Its IUPAC name is 6-[1-(2-methylprop-2-enoyloxy)ethyl]-2H-naphthalene-1,2,6-tricarboxylic acid.

Molecular Properties

Compound Name6-[1-(2-methylprop-2-enoyloxy)ethyl]-2H-naphthalene-1,2,6-tricarboxylic acid
PubChem CID66586191
Molecular FormulaC19H18O8
Molecular Weight374.35 g/mol
Exact Mass374.10
IUPAC Name6-[1-(2-methylprop-2-enoyloxy)ethyl]-2H-naphthalene-1,2,6-tricarboxylic acid
SMILESC=C(C)C(=O)OC(C)C1(C(=O)O)C=CC2=C(C(=O)O)C(C(=O)O)C=CC2=C1
InChIInChI=1S/C19H18O8/c1-9(2)17(24)27-10(3)19(18(25)26)7-6-12-11(8-19)4-5-13(15(20)21)14(12)16(22)23/h4-8,10,13H,1H2,2-3H3,(H,20,21)(H,22,23)(H,25,26)
InChIKeyUFJDLULAJZMLIZ-UHFFFAOYSA-N
XLogP1.71
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 6-[1-(2-methylprop-2-enoyloxy)ethyl]-2H-naphthalene-1,2,6-tricarboxylic acid?
The IUPAC name of 6-[1-(2-methylprop-2-enoyloxy)ethyl]-2H-naphthalene-1,2,6-tricarboxylic acid (CID 66586191) is 6-[1-(2-methylprop-2-enoyloxy)ethyl]-2H-naphthalene-1,2,6-tricarboxylic acid.
What is the SMILES notation for 6-[1-(2-methylprop-2-enoyloxy)ethyl]-2H-naphthalene-1,2,6-tricarboxylic acid?
The canonical SMILES for 6-[1-(2-methylprop-2-enoyloxy)ethyl]-2H-naphthalene-1,2,6-tricarboxylic acid is C=C(C)C(=O)OC(C)C1(C(=O)O)C=CC2=C(C(=O)O)C(C(=O)O)C=CC2=C1.
What is the InChIKey of 6-[1-(2-methylprop-2-enoyloxy)ethyl]-2H-naphthalene-1,2,6-tricarboxylic acid?
The InChIKey is UFJDLULAJZMLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O8/c1-9(2)17(24)27-10(3)19(18(25)26)7-6-12-11(8-19)4-5-13(15(20)21)14(12)16(22)23/h4-8,10,13H,1H2,2-3H3,(H,20,21)(H,22,23)(H,25,26).
What are the key properties of 6-[1-(2-methylprop-2-enoyloxy)ethyl]-2H-naphthalene-1,2,6-tricarboxylic acid?
6-[1-(2-methylprop-2-enoyloxy)ethyl]-2H-naphthalene-1,2,6-tricarboxylic acid has a molecular weight of 374.35 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2-methylprop-2-enoyloxy)ethyl]-2H-naphthalene-1,2,6-tricarboxylic acid is sourced from PubChem (CID 66586191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).