ethane;ethene;methyl 5-ethyl-6-hydroxynaphthalene-2-carboxylate

C20H28O3 — CID 144537002

IUPACethane;ethene;methyl 5-ethyl-6-hydroxynaphthalene-2-carboxylate
SMILESC=C.C=C.CC.CCc1c(O)ccc2cc(C(=O)OC)ccc12
InChIInChI=1S/C14H14O3.C2H6.2C2H4/c1-3-11-12-6-4-10(14(16)17-2)8-9(12)5-7-13(11)15;3*1-2/h4-8,15H,3H2,1-2H3;1-2H3;2*1-2H2
InChIKeyTZBJTDAPURKGIC-UHFFFAOYSA-N
MW316.44 g/mol
LogP5.53
Rot. Bonds2

About ethane;ethene;methyl 5-ethyl-6-hydroxynaphthalene-2-carboxylate

ethane;ethene;methyl 5-ethyl-6-hydroxynaphthalene-2-carboxylate (PubChem CID 144537002) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is ethane;ethene;methyl 5-ethyl-6-hydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Nameethane;ethene;methyl 5-ethyl-6-hydroxynaphthalene-2-carboxylate
PubChem CID144537002
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Nameethane;ethene;methyl 5-ethyl-6-hydroxynaphthalene-2-carboxylate
SMILESC=C.C=C.CC.CCc1c(O)ccc2cc(C(=O)OC)ccc12
InChIInChI=1S/C14H14O3.C2H6.2C2H4/c1-3-11-12-6-4-10(14(16)17-2)8-9(12)5-7-13(11)15;3*1-2/h4-8,15H,3H2,1-2H3;1-2H3;2*1-2H2
InChIKeyTZBJTDAPURKGIC-UHFFFAOYSA-N
XLogP5.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.44
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-hydroxy-5-nitronaphthalene-2-carboxylate;methyl 7-hydroxy-8-nitronaphthalene-2-carboxylate
CID 87753572
prop-2-enyl 6-hydroxy-5-prop-2-enylnaphthalene-2-carboxylate
CID 90322329
1-(6-hydroxy-5-propylnaphthalen-2-yl)ethanone
CID 125472648
methyl 4-hydroxy-3-methylbenzoate;propane
CID 145380615
methyl 6-(3,4-dihydroxyphenyl)naphthalene-2-carboxylate
CID 122191871
methyl 6-[(Z)-pent-2-en-3-yl]naphthalene-2-carboxylate
CID 67158729
dimethyl 4-hydroxybenzene-1,3-dicarboxylate;ethane
CID 143860036
ethane;methyl naphthalene-2-carboxylate
CID 143895262
ethane;methyl 3-ethyl-1,2-dimethylindole-6-carboxylate
CID 143166835
methyl 4-hydroxy-6-propylnaphthalene-2-carboxylate
CID 170047349
ethane;methyl 3-bromo-4-hydroxybenzoate
CID 143655068
dimethyl naphthalene-1,6-dicarboxylate
CID 11459190

Frequently Asked Questions

What is the IUPAC name of ethane;ethene;methyl 5-ethyl-6-hydroxynaphthalene-2-carboxylate?
The IUPAC name of ethane;ethene;methyl 5-ethyl-6-hydroxynaphthalene-2-carboxylate (CID 144537002) is ethane;ethene;methyl 5-ethyl-6-hydroxynaphthalene-2-carboxylate.
What is the SMILES notation for ethane;ethene;methyl 5-ethyl-6-hydroxynaphthalene-2-carboxylate?
The canonical SMILES for ethane;ethene;methyl 5-ethyl-6-hydroxynaphthalene-2-carboxylate is C=C.C=C.CC.CCc1c(O)ccc2cc(C(=O)OC)ccc12.
What is the InChIKey of ethane;ethene;methyl 5-ethyl-6-hydroxynaphthalene-2-carboxylate?
The InChIKey is TZBJTDAPURKGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3.C2H6.2C2H4/c1-3-11-12-6-4-10(14(16)17-2)8-9(12)5-7-13(11)15;3*1-2/h4-8,15H,3H2,1-2H3;1-2H3;2*1-2H2.
What are the key properties of ethane;ethene;methyl 5-ethyl-6-hydroxynaphthalene-2-carboxylate?
ethane;ethene;methyl 5-ethyl-6-hydroxynaphthalene-2-carboxylate has a molecular weight of 316.44 g/mol, XLogP of 5.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethene;methyl 5-ethyl-6-hydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 144537002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).