2-[[8-(2-carboxyprop-2-enyl)naphthalen-2-yl]methyl]prop-2-enoic acid

C18H16O4 — CID 19025944

IUPAC2-[[8-(2-carboxyprop-2-enyl)naphthalen-2-yl]methyl]prop-2-enoic acid
SMILESC=C(Cc1ccc2cccc(CC(=C)C(=O)O)c2c1)C(=O)O
InChIInChI=1S/C18H16O4/c1-11(17(19)20)8-13-6-7-14-4-3-5-15(16(14)10-13)9-12(2)18(21)22/h3-7,10H,1-2,8-9H2,(H,19,20)(H,21,22)
InChIKeyHEOOTWBWBMFCKQ-UHFFFAOYSA-N
MW296.32 g/mol
LogP3.21
Rot. Bonds6

About 2-[[8-(2-carboxyprop-2-enyl)naphthalen-2-yl]methyl]prop-2-enoic acid

2-[[8-(2-carboxyprop-2-enyl)naphthalen-2-yl]methyl]prop-2-enoic acid (PubChem CID 19025944) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-[[8-(2-carboxyprop-2-enyl)naphthalen-2-yl]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[8-(2-carboxyprop-2-enyl)naphthalen-2-yl]methyl]prop-2-enoic acid
PubChem CID19025944
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Name2-[[8-(2-carboxyprop-2-enyl)naphthalen-2-yl]methyl]prop-2-enoic acid
SMILESC=C(Cc1ccc2cccc(CC(=C)C(=O)O)c2c1)C(=O)O
InChIInChI=1S/C18H16O4/c1-11(17(19)20)8-13-6-7-14-4-3-5-15(16(14)10-13)9-12(2)18(21)22/h3-7,10H,1-2,8-9H2,(H,19,20)(H,21,22)
InChIKeyHEOOTWBWBMFCKQ-UHFFFAOYSA-N
XLogP3.21
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.21
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 2-[[8-(2-carboxyprop-2-enyl)naphthalen-2-yl]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[8-(2-carboxyprop-2-enyl)naphthalen-2-yl]methyl]prop-2-enoic acid (CID 19025944) is 2-[[8-(2-carboxyprop-2-enyl)naphthalen-2-yl]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[8-(2-carboxyprop-2-enyl)naphthalen-2-yl]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[8-(2-carboxyprop-2-enyl)naphthalen-2-yl]methyl]prop-2-enoic acid is C=C(Cc1ccc2cccc(CC(=C)C(=O)O)c2c1)C(=O)O.
What is the InChIKey of 2-[[8-(2-carboxyprop-2-enyl)naphthalen-2-yl]methyl]prop-2-enoic acid?
The InChIKey is HEOOTWBWBMFCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4/c1-11(17(19)20)8-13-6-7-14-4-3-5-15(16(14)10-13)9-12(2)18(21)22/h3-7,10H,1-2,8-9H2,(H,19,20)(H,21,22).
What are the key properties of 2-[[8-(2-carboxyprop-2-enyl)naphthalen-2-yl]methyl]prop-2-enoic acid?
2-[[8-(2-carboxyprop-2-enyl)naphthalen-2-yl]methyl]prop-2-enoic acid has a molecular weight of 296.32 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-(2-carboxyprop-2-enyl)naphthalen-2-yl]methyl]prop-2-enoic acid is sourced from PubChem (CID 19025944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).