butyl 8-(methoxymethyl)naphthalene-1-carboxylate

C17H20O3 — CID 139767839

IUPACbutyl 8-(methoxymethyl)naphthalene-1-carboxylate
SMILESCCCCOC(=O)c1cccc2cccc(COC)c12
InChIInChI=1S/C17H20O3/c1-3-4-11-20-17(18)15-10-6-8-13-7-5-9-14(12-19-2)16(13)15/h5-10H,3-4,11-12H2,1-2H3
InChIKeyRFSJXIHKRWTJDS-UHFFFAOYSA-N
MW272.34 g/mol
LogP3.94
Rot. Bonds6

About butyl 8-(methoxymethyl)naphthalene-1-carboxylate

butyl 8-(methoxymethyl)naphthalene-1-carboxylate (PubChem CID 139767839) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is butyl 8-(methoxymethyl)naphthalene-1-carboxylate.

Molecular Properties

Compound Namebutyl 8-(methoxymethyl)naphthalene-1-carboxylate
PubChem CID139767839
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Namebutyl 8-(methoxymethyl)naphthalene-1-carboxylate
SMILESCCCCOC(=O)c1cccc2cccc(COC)c12
InChIInChI=1S/C17H20O3/c1-3-4-11-20-17(18)15-10-6-8-13-7-5-9-14(12-19-2)16(13)15/h5-10H,3-4,11-12H2,1-2H3
InChIKeyRFSJXIHKRWTJDS-UHFFFAOYSA-N
XLogP3.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propyl 2-(methoxymethyl)benzoate
CID 78862382
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CID 69108201
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
butyl 2-propylbenzoate
CID 20558593
2-butoxyethyl phenanthrene-4-carboxylate
CID 86199783
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
butyl 2-ethoxy-3-ethylbenzoate
CID 141402321
1-O-hexadecyl 2-O-(2-methoxyethyl) benzene-1,2-dicarboxylate
CID 6423568
azane;dodecyl naphthalene-1-carboxylate
CID 172795658
dioctyl 3-ethylbenzene-1,2-dicarboxylate
CID 138733910
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379

Frequently Asked Questions

What is the IUPAC name of butyl 8-(methoxymethyl)naphthalene-1-carboxylate?
The IUPAC name of butyl 8-(methoxymethyl)naphthalene-1-carboxylate (CID 139767839) is butyl 8-(methoxymethyl)naphthalene-1-carboxylate.
What is the SMILES notation for butyl 8-(methoxymethyl)naphthalene-1-carboxylate?
The canonical SMILES for butyl 8-(methoxymethyl)naphthalene-1-carboxylate is CCCCOC(=O)c1cccc2cccc(COC)c12.
What is the InChIKey of butyl 8-(methoxymethyl)naphthalene-1-carboxylate?
The InChIKey is RFSJXIHKRWTJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3/c1-3-4-11-20-17(18)15-10-6-8-13-7-5-9-14(12-19-2)16(13)15/h5-10H,3-4,11-12H2,1-2H3.
What are the key properties of butyl 8-(methoxymethyl)naphthalene-1-carboxylate?
butyl 8-(methoxymethyl)naphthalene-1-carboxylate has a molecular weight of 272.34 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 8-(methoxymethyl)naphthalene-1-carboxylate is sourced from PubChem (CID 139767839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).