ethyl 4-but-3-enyl-3-hydroxy-1-methyl-9,10-dihydroanthracene-2-carboxylate

C22H24O3 — CID 101381863

IUPACethyl 4-but-3-enyl-3-hydroxy-1-methyl-9,10-dihydroanthracene-2-carboxylate
SMILESC=CCCc1c(O)c(C(=O)OCC)c(C)c2c1Cc1ccccc1C2
InChIInChI=1S/C22H24O3/c1-4-6-11-17-19-13-16-10-8-7-9-15(16)12-18(19)14(3)20(21(17)23)22(24)25-5-2/h4,7-10,23H,1,5-6,11-13H2,2-3H3
InChIKeyTVXZFXIAMRTWPK-UHFFFAOYSA-N
MW336.43 g/mol
LogP4.49
Rot. Bonds5

About ethyl 4-but-3-enyl-3-hydroxy-1-methyl-9,10-dihydroanthracene-2-carboxylate

ethyl 4-but-3-enyl-3-hydroxy-1-methyl-9,10-dihydroanthracene-2-carboxylate (PubChem CID 101381863) has the molecular formula C22H24O3 and a molecular weight of 336.43 g/mol. Its IUPAC name is ethyl 4-but-3-enyl-3-hydroxy-1-methyl-9,10-dihydroanthracene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-but-3-enyl-3-hydroxy-1-methyl-9,10-dihydroanthracene-2-carboxylate
PubChem CID101381863
Molecular FormulaC22H24O3
Molecular Weight336.43 g/mol
Exact Mass336.17
IUPAC Nameethyl 4-but-3-enyl-3-hydroxy-1-methyl-9,10-dihydroanthracene-2-carboxylate
SMILESC=CCCc1c(O)c(C(=O)OCC)c(C)c2c1Cc1ccccc1C2
InChIInChI=1S/C22H24O3/c1-4-6-11-17-19-13-16-10-8-7-9-15(16)12-18(19)14(3)20(21(17)23)22(24)25-5-2/h4,7-10,23H,1,5-6,11-13H2,2-3H3
InChIKeyTVXZFXIAMRTWPK-UHFFFAOYSA-N
XLogP4.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-but-3-enyl-3-hydroxy-1-methyl-9,10-dihydroanthracene-2-carboxylate?
The IUPAC name of ethyl 4-but-3-enyl-3-hydroxy-1-methyl-9,10-dihydroanthracene-2-carboxylate (CID 101381863) is ethyl 4-but-3-enyl-3-hydroxy-1-methyl-9,10-dihydroanthracene-2-carboxylate.
What is the SMILES notation for ethyl 4-but-3-enyl-3-hydroxy-1-methyl-9,10-dihydroanthracene-2-carboxylate?
The canonical SMILES for ethyl 4-but-3-enyl-3-hydroxy-1-methyl-9,10-dihydroanthracene-2-carboxylate is C=CCCc1c(O)c(C(=O)OCC)c(C)c2c1Cc1ccccc1C2.
What is the InChIKey of ethyl 4-but-3-enyl-3-hydroxy-1-methyl-9,10-dihydroanthracene-2-carboxylate?
The InChIKey is TVXZFXIAMRTWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O3/c1-4-6-11-17-19-13-16-10-8-7-9-15(16)12-18(19)14(3)20(21(17)23)22(24)25-5-2/h4,7-10,23H,1,5-6,11-13H2,2-3H3.
What are the key properties of ethyl 4-but-3-enyl-3-hydroxy-1-methyl-9,10-dihydroanthracene-2-carboxylate?
ethyl 4-but-3-enyl-3-hydroxy-1-methyl-9,10-dihydroanthracene-2-carboxylate has a molecular weight of 336.43 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-but-3-enyl-3-hydroxy-1-methyl-9,10-dihydroanthracene-2-carboxylate is sourced from PubChem (CID 101381863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).