(4-hydroxy-2,3-dimethoxy-8-methylnaphthalen-1-yl) propanoate

C16H18O5 — CID 23038369

IUPAC(4-hydroxy-2,3-dimethoxy-8-methylnaphthalen-1-yl) propanoate
SMILESCCC(=O)Oc1c(OC)c(OC)c(O)c2cccc(C)c12
InChIInChI=1S/C16H18O5/c1-5-11(17)21-14-12-9(2)7-6-8-10(12)13(18)15(19-3)16(14)20-4/h6-8,18H,5H2,1-4H3
InChIKeyKOFDRWGVFIDORN-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.19
Rot. Bonds4

About (4-hydroxy-2,3-dimethoxy-8-methylnaphthalen-1-yl) propanoate

(4-hydroxy-2,3-dimethoxy-8-methylnaphthalen-1-yl) propanoate (PubChem CID 23038369) has the molecular formula C16H18O5 and a molecular weight of 290.32 g/mol. Its IUPAC name is (4-hydroxy-2,3-dimethoxy-8-methylnaphthalen-1-yl) propanoate.

Molecular Properties

Compound Name(4-hydroxy-2,3-dimethoxy-8-methylnaphthalen-1-yl) propanoate
PubChem CID23038369
Molecular FormulaC16H18O5
Molecular Weight290.32 g/mol
Exact Mass290.12
IUPAC Name(4-hydroxy-2,3-dimethoxy-8-methylnaphthalen-1-yl) propanoate
SMILESCCC(=O)Oc1c(OC)c(OC)c(O)c2cccc(C)c12
InChIInChI=1S/C16H18O5/c1-5-11(17)21-14-12-9(2)7-6-8-10(12)13(18)15(19-3)16(14)20-4/h6-8,18H,5H2,1-4H3
InChIKeyKOFDRWGVFIDORN-UHFFFAOYSA-N
XLogP3.19
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethoxy-5-methylnaphthalene-1,4-diol
CID 21399669
1,3,4-trimethoxy-8-methylnaphthalene-2-carboxylic acid
CID 68764858
(2,3-dimethyl-10-propanoyloxyanthracen-9-yl) propanoate
CID 135239606
[2-hydroxy-6-(2-methoxyethoxy)phenyl] propanoate
CID 67735914
(2-chloro-6-methoxyphenyl) propanoate
CID 67392608
(4-hydroxy-3-methyl-2-propoxynaphthalen-1-yl) propanoate
CID 19873000
(1,5-dimethyl-10-propoxycarbonyloxyanthracen-9-yl) propyl carbonate
CID 135239804
(2-ethyl-8-fluoro-4-hydroxy-3-methoxynaphthalen-1-yl) acetate
CID 19872689
1-(2,5-dihydroxy-3,4,6-trimethoxyphenyl)propan-1-one
CID 14101406
(3-ethoxy-2-propanoyloxyphenyl) propanoate;(3-methoxy-2-propanoyloxyphenyl) propanoate
CID 90032322
(6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) butanoate
CID 23038661
(2,6-dimethylphenyl) 2-chloroacetate
CID 54160838

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-2,3-dimethoxy-8-methylnaphthalen-1-yl) propanoate?
The IUPAC name of (4-hydroxy-2,3-dimethoxy-8-methylnaphthalen-1-yl) propanoate (CID 23038369) is (4-hydroxy-2,3-dimethoxy-8-methylnaphthalen-1-yl) propanoate.
What is the SMILES notation for (4-hydroxy-2,3-dimethoxy-8-methylnaphthalen-1-yl) propanoate?
The canonical SMILES for (4-hydroxy-2,3-dimethoxy-8-methylnaphthalen-1-yl) propanoate is CCC(=O)Oc1c(OC)c(OC)c(O)c2cccc(C)c12.
What is the InChIKey of (4-hydroxy-2,3-dimethoxy-8-methylnaphthalen-1-yl) propanoate?
The InChIKey is KOFDRWGVFIDORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O5/c1-5-11(17)21-14-12-9(2)7-6-8-10(12)13(18)15(19-3)16(14)20-4/h6-8,18H,5H2,1-4H3.
What are the key properties of (4-hydroxy-2,3-dimethoxy-8-methylnaphthalen-1-yl) propanoate?
(4-hydroxy-2,3-dimethoxy-8-methylnaphthalen-1-yl) propanoate has a molecular weight of 290.32 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-2,3-dimethoxy-8-methylnaphthalen-1-yl) propanoate is sourced from PubChem (CID 23038369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).