(E)-3-anthracen-1-yl-2-methylprop-2-enoic acid

C18H14O2 — CID 22062621

IUPAC(E)-3-anthracen-1-yl-2-methylprop-2-enoic acid
SMILESC/C(=C\c1cccc2cc3ccccc3cc12)C(=O)O
InChIInChI=1S/C18H14O2/c1-12(18(19)20)9-15-7-4-8-16-10-13-5-2-3-6-14(13)11-17(15)16/h2-11H,1H3,(H,19,20)/b12-9+
InChIKeyXEMQMJVHRLJKMP-FMIVXFBMSA-N
MW262.31 g/mol
LogP4.48
Rot. Bonds2

About (E)-3-anthracen-1-yl-2-methylprop-2-enoic acid

(E)-3-anthracen-1-yl-2-methylprop-2-enoic acid (PubChem CID 22062621) has the molecular formula C18H14O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is (E)-3-anthracen-1-yl-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-anthracen-1-yl-2-methylprop-2-enoic acid
PubChem CID22062621
Molecular FormulaC18H14O2
Molecular Weight262.31 g/mol
Exact Mass262.10
IUPAC Name(E)-3-anthracen-1-yl-2-methylprop-2-enoic acid
SMILESC/C(=C\c1cccc2cc3ccccc3cc12)C(=O)O
InChIInChI=1S/C18H14O2/c1-12(18(19)20)9-15-7-4-8-16-10-13-5-2-3-6-14(13)11-17(15)16/h2-11H,1H3,(H,19,20)/b12-9+
InChIKeyXEMQMJVHRLJKMP-FMIVXFBMSA-N
XLogP4.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[5-[(E)-2-carboxyprop-1-enyl]naphthalen-2-yl]-2-methylprop-2-enoic acid
CID 67681172
(E)-3-[4-[(E)-2-carboxyprop-1-enyl]naphthalen-2-yl]-2-methylprop-2-enoic acid
CID 67681163
3-(2-formylphenyl)-2-methylprop-2-enoic acid
CID 54486948
(E)-3-(2-ethylphenyl)-2-methylprop-2-enoic acid
CID 19101070
3-anthracen-1-ylprop-2-enamide
CID 118453469
1-prop-1-enylanthracene
CID 54542061
(E)-3-(2-acetyloxy-3-methoxyphenyl)-2-methylprop-2-enoic acid
CID 170873188
3-tetracen-1-ylprop-2-enamide
CID 118453445
(NE)-N-(anthracen-1-ylmethylidene)hydroxylamine
CID 12008629
3-(2-carboxyprop-1-enyl)phthalic acid
CID 66924424
[2-[(E)-2-carboxyprop-1-enyl]phenyl]-methylazanium;ethane
CID 156805282
(E)-3-(3-ethenyl-2-hydroxyphenyl)-2-methylprop-2-enoic acid
CID 139788872

Frequently Asked Questions

What is the IUPAC name of (E)-3-anthracen-1-yl-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-anthracen-1-yl-2-methylprop-2-enoic acid (CID 22062621) is (E)-3-anthracen-1-yl-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-anthracen-1-yl-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-anthracen-1-yl-2-methylprop-2-enoic acid is C/C(=C\c1cccc2cc3ccccc3cc12)C(=O)O.
What is the InChIKey of (E)-3-anthracen-1-yl-2-methylprop-2-enoic acid?
The InChIKey is XEMQMJVHRLJKMP-FMIVXFBMSA-N. The full InChI is InChI=1S/C18H14O2/c1-12(18(19)20)9-15-7-4-8-16-10-13-5-2-3-6-14(13)11-17(15)16/h2-11H,1H3,(H,19,20)/b12-9+.
What are the key properties of (E)-3-anthracen-1-yl-2-methylprop-2-enoic acid?
(E)-3-anthracen-1-yl-2-methylprop-2-enoic acid has a molecular weight of 262.31 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-anthracen-1-yl-2-methylprop-2-enoic acid is sourced from PubChem (CID 22062621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).