(4-butoxy-2,3-dimethoxy-6,7-dimethylnaphthalen-1-yl) acetate

C20H26O5 — CID 149158265

IUPAC(4-butoxy-2,3-dimethoxy-6,7-dimethylnaphthalen-1-yl) acetate
SMILESCCCCOc1c(OC)c(OC)c(OC(C)=O)c2cc(C)c(C)cc12
InChIInChI=1S/C20H26O5/c1-7-8-9-24-17-15-10-12(2)13(3)11-16(15)18(25-14(4)21)20(23-6)19(17)22-5/h10-11H,7-9H2,1-6H3
InChIKeyPPLWGTMSLSTDSP-UHFFFAOYSA-N
MW346.42 g/mol
LogP4.58
Rot. Bonds7

About (4-butoxy-2,3-dimethoxy-6,7-dimethylnaphthalen-1-yl) acetate

(4-butoxy-2,3-dimethoxy-6,7-dimethylnaphthalen-1-yl) acetate (PubChem CID 149158265) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is (4-butoxy-2,3-dimethoxy-6,7-dimethylnaphthalen-1-yl) acetate.

Molecular Properties

Compound Name(4-butoxy-2,3-dimethoxy-6,7-dimethylnaphthalen-1-yl) acetate
PubChem CID149158265
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name(4-butoxy-2,3-dimethoxy-6,7-dimethylnaphthalen-1-yl) acetate
SMILESCCCCOc1c(OC)c(OC)c(OC(C)=O)c2cc(C)c(C)cc12
InChIInChI=1S/C20H26O5/c1-7-8-9-24-17-15-10-12(2)13(3)11-16(15)18(25-14(4)21)20(23-6)19(17)22-5/h10-11H,7-9H2,1-6H3
InChIKeyPPLWGTMSLSTDSP-UHFFFAOYSA-N
XLogP4.58
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-butoxy-3,5-dimethylphenyl) acetate
CID 91036893
[2,3-di(butan-2-yloxy)-4-butoxy-6-chloronaphthalen-1-yl] acetate
CID 149158610
(4-acetyloxy-2,5-dibutoxyphenyl) acetate
CID 101485815
(7-hexoxy-4-methoxy-2-oxo-1H-quinolin-3-yl) acetate
CID 139718077
(4-butyl-2,6-dimethylphenyl) acetate
CID 66815406
2-butoxy-1,4-dimethoxy-3,5-dimethylbenzene
CID 10633685
(2,3-dimethoxy-6-methyl-4-propoxynaphthalen-1-yl) propanoate
CID 23038323
(4-butoxy-2,3-dimethoxy-7-propan-2-ylnaphthalen-1-yl) octanoate
CID 23038514
(4-acetyloxy-7-fluoro-2,3-dimethoxynaphthalen-1-yl) heptanoate
CID 23038843
(4-hexoxy-3-methoxynaphthalen-1-yl) acetate
CID 19873098
4-butoxy-3,5-dimethoxybenzamide
CID 3027029
(4-ethoxy-2,3,7-trimethoxynaphthalen-1-yl) pentanoate
CID 23038882

Frequently Asked Questions

What is the IUPAC name of (4-butoxy-2,3-dimethoxy-6,7-dimethylnaphthalen-1-yl) acetate?
The IUPAC name of (4-butoxy-2,3-dimethoxy-6,7-dimethylnaphthalen-1-yl) acetate (CID 149158265) is (4-butoxy-2,3-dimethoxy-6,7-dimethylnaphthalen-1-yl) acetate.
What is the SMILES notation for (4-butoxy-2,3-dimethoxy-6,7-dimethylnaphthalen-1-yl) acetate?
The canonical SMILES for (4-butoxy-2,3-dimethoxy-6,7-dimethylnaphthalen-1-yl) acetate is CCCCOc1c(OC)c(OC)c(OC(C)=O)c2cc(C)c(C)cc12.
What is the InChIKey of (4-butoxy-2,3-dimethoxy-6,7-dimethylnaphthalen-1-yl) acetate?
The InChIKey is PPLWGTMSLSTDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O5/c1-7-8-9-24-17-15-10-12(2)13(3)11-16(15)18(25-14(4)21)20(23-6)19(17)22-5/h10-11H,7-9H2,1-6H3.
What are the key properties of (4-butoxy-2,3-dimethoxy-6,7-dimethylnaphthalen-1-yl) acetate?
(4-butoxy-2,3-dimethoxy-6,7-dimethylnaphthalen-1-yl) acetate has a molecular weight of 346.42 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxy-2,3-dimethoxy-6,7-dimethylnaphthalen-1-yl) acetate is sourced from PubChem (CID 149158265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).