ethyl (E,5S)-5-hydroxy-2-methyl-5-naphthalen-2-ylpent-2-enoate

C18H20O3 — CID 12024300

IUPACethyl (E,5S)-5-hydroxy-2-methyl-5-naphthalen-2-ylpent-2-enoate
SMILESCCOC(=O)/C(C)=C/C[C@H](O)c1ccc2ccccc2c1
InChIInChI=1S/C18H20O3/c1-3-21-18(20)13(2)8-11-17(19)16-10-9-14-6-4-5-7-15(14)12-16/h4-10,12,17,19H,3,11H2,1-2H3/b13-8+/t17-/m0/s1
InChIKeyVJOAWFBBIJTXOA-YJJOXIQCSA-N
MW284.36 g/mol
LogP3.77
Rot. Bonds5

About ethyl (E,5S)-5-hydroxy-2-methyl-5-naphthalen-2-ylpent-2-enoate

ethyl (E,5S)-5-hydroxy-2-methyl-5-naphthalen-2-ylpent-2-enoate (PubChem CID 12024300) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is ethyl (E,5S)-5-hydroxy-2-methyl-5-naphthalen-2-ylpent-2-enoate.

Molecular Properties

Compound Nameethyl (E,5S)-5-hydroxy-2-methyl-5-naphthalen-2-ylpent-2-enoate
PubChem CID12024300
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Nameethyl (E,5S)-5-hydroxy-2-methyl-5-naphthalen-2-ylpent-2-enoate
SMILESCCOC(=O)/C(C)=C/C[C@H](O)c1ccc2ccccc2c1
InChIInChI=1S/C18H20O3/c1-3-21-18(20)13(2)8-11-17(19)16-10-9-14-6-4-5-7-15(14)12-16/h4-10,12,17,19H,3,11H2,1-2H3/b13-8+/t17-/m0/s1
InChIKeyVJOAWFBBIJTXOA-YJJOXIQCSA-N
XLogP3.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S)-3-hydroxy-3-naphthalen-2-ylpropanoate
CID 13023961
diethyl 2,3-dinaphthalen-2-ylbutanedioate
CID 611707
ethyl (3R)-3-amino-2-fluoro-3-naphthalen-2-ylpropanoate
CID 171240068
ethyl [naphthalen-2-yl(phenyl)methyl] carbonate
CID 67900296
ethane;1-naphthalen-2-ylpropan-1-ol
CID 143858826
diethyl (Z)-2-[(E)-5-hydroxy-5-phenylpent-2-enyl]-3-methylbut-2-enedioate
CID 101357446
methyl 3-hydroxy-3-naphthalen-2-ylpropanoate
CID 14361476
2-ethoxy-3-methyl-1-naphthalen-2-ylbutan-1-ol
CID 116712227
methyl (3R)-3-hydroxy-3-naphthalen-2-ylpropanoate
CID 14361475
ethyl (3R)-3-amino-2,2-difluoro-3-naphthalen-2-ylpropanoate;hydrochloride
CID 171240057
4-hydroxy-N-methoxy-N-methyl-4-naphthalen-2-ylbutanamide
CID 135059721
(1R)-2,2-diethoxy-1-naphthalen-2-ylethanol
CID 102400657

Frequently Asked Questions

What is the IUPAC name of ethyl (E,5S)-5-hydroxy-2-methyl-5-naphthalen-2-ylpent-2-enoate?
The IUPAC name of ethyl (E,5S)-5-hydroxy-2-methyl-5-naphthalen-2-ylpent-2-enoate (CID 12024300) is ethyl (E,5S)-5-hydroxy-2-methyl-5-naphthalen-2-ylpent-2-enoate.
What is the SMILES notation for ethyl (E,5S)-5-hydroxy-2-methyl-5-naphthalen-2-ylpent-2-enoate?
The canonical SMILES for ethyl (E,5S)-5-hydroxy-2-methyl-5-naphthalen-2-ylpent-2-enoate is CCOC(=O)/C(C)=C/C[C@H](O)c1ccc2ccccc2c1.
What is the InChIKey of ethyl (E,5S)-5-hydroxy-2-methyl-5-naphthalen-2-ylpent-2-enoate?
The InChIKey is VJOAWFBBIJTXOA-YJJOXIQCSA-N. The full InChI is InChI=1S/C18H20O3/c1-3-21-18(20)13(2)8-11-17(19)16-10-9-14-6-4-5-7-15(14)12-16/h4-10,12,17,19H,3,11H2,1-2H3/b13-8+/t17-/m0/s1.
What are the key properties of ethyl (E,5S)-5-hydroxy-2-methyl-5-naphthalen-2-ylpent-2-enoate?
ethyl (E,5S)-5-hydroxy-2-methyl-5-naphthalen-2-ylpent-2-enoate has a molecular weight of 284.36 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,5S)-5-hydroxy-2-methyl-5-naphthalen-2-ylpent-2-enoate is sourced from PubChem (CID 12024300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).