4-hydroxybutyl (E)-3-anthracen-9-ylprop-2-enoate

C21H20O3 — CID 101205038

IUPAC4-hydroxybutyl (E)-3-anthracen-9-ylprop-2-enoate
SMILESO=C(/C=C/c1c2ccccc2cc2ccccc12)OCCCCO
InChIInChI=1S/C21H20O3/c22-13-5-6-14-24-21(23)12-11-20-18-9-3-1-7-16(18)15-17-8-2-4-10-19(17)20/h1-4,7-12,15,22H,5-6,13-14H2/b12-11+
InChIKeyMZOSHXQVVMUHGA-VAWYXSNFSA-N
MW320.39 g/mol
LogP4.32
Rot. Bonds6

About 4-hydroxybutyl (E)-3-anthracen-9-ylprop-2-enoate

4-hydroxybutyl (E)-3-anthracen-9-ylprop-2-enoate (PubChem CID 101205038) has the molecular formula C21H20O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is 4-hydroxybutyl (E)-3-anthracen-9-ylprop-2-enoate.

Molecular Properties

Compound Name4-hydroxybutyl (E)-3-anthracen-9-ylprop-2-enoate
PubChem CID101205038
Molecular FormulaC21H20O3
Molecular Weight320.39 g/mol
Exact Mass320.14
IUPAC Name4-hydroxybutyl (E)-3-anthracen-9-ylprop-2-enoate
SMILESO=C(/C=C/c1c2ccccc2cc2ccccc12)OCCCCO
InChIInChI=1S/C21H20O3/c22-13-5-6-14-24-21(23)12-11-20-18-9-3-1-7-16(18)15-17-8-2-4-10-19(17)20/h1-4,7-12,15,22H,5-6,13-14H2/b12-11+
InChIKeyMZOSHXQVVMUHGA-VAWYXSNFSA-N
XLogP4.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxypentyl 3-phenylprop-2-enoate
CID 71335867
4-anthracen-9-ylbut-3-enamide
CID 170798903
ethyl (E)-3-[2-(2-hydroxyethyl)naphthalen-1-yl]prop-2-enoate
CID 102309016
(E)-1,3-di(anthracen-9-yl)prop-2-en-1-one
CID 10201508
ethyl (E)-3-(2,4-diphenylnaphthalen-1-yl)prop-2-enoate
CID 102265861
2-anthracen-9-ylethyl prop-2-enoate
CID 18335281
(Z)-3-anthracen-9-yl-1-phenanthren-2-ylprop-2-en-1-one
CID 92909364
1-O-ethyl 4-O-(4-hydroxybutyl) but-2-enedioate
CID 54364251
ethyl (E)-3-(2-methoxynaphthalen-1-yl)prop-2-enoate
CID 24905749
methyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]naphthalene-1-carboxylate
CID 71812562
4-(4-hydroxybutoxy)-4-oxobut-2-enoic acid
CID 54424578
2-(5-hydroxypentoxy)naphthalene-1-carbaldehyde
CID 62228685

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutyl (E)-3-anthracen-9-ylprop-2-enoate?
The IUPAC name of 4-hydroxybutyl (E)-3-anthracen-9-ylprop-2-enoate (CID 101205038) is 4-hydroxybutyl (E)-3-anthracen-9-ylprop-2-enoate.
What is the SMILES notation for 4-hydroxybutyl (E)-3-anthracen-9-ylprop-2-enoate?
The canonical SMILES for 4-hydroxybutyl (E)-3-anthracen-9-ylprop-2-enoate is O=C(/C=C/c1c2ccccc2cc2ccccc12)OCCCCO.
What is the InChIKey of 4-hydroxybutyl (E)-3-anthracen-9-ylprop-2-enoate?
The InChIKey is MZOSHXQVVMUHGA-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H20O3/c22-13-5-6-14-24-21(23)12-11-20-18-9-3-1-7-16(18)15-17-8-2-4-10-19(17)20/h1-4,7-12,15,22H,5-6,13-14H2/b12-11+.
What are the key properties of 4-hydroxybutyl (E)-3-anthracen-9-ylprop-2-enoate?
4-hydroxybutyl (E)-3-anthracen-9-ylprop-2-enoate has a molecular weight of 320.39 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutyl (E)-3-anthracen-9-ylprop-2-enoate is sourced from PubChem (CID 101205038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).