methane;methyl 6-(oxan-2-yloxy)naphthalene-2-carboxylate;6-(oxan-2-yloxy)naphthalene-2-carboxylic acid

C34H38O8 — CID 162250703

IUPACmethane;methyl 6-(oxan-2-yloxy)naphthalene-2-carboxylate;6-(oxan-2-yloxy)naphthalene-2-carboxylic acid
SMILESC.COC(=O)c1ccc2cc(OC3CCCCO3)ccc2c1.O=C(O)c1ccc2cc(OC3CCCCO3)ccc2c1
InChIInChI=1S/C17H18O4.C16H16O4.CH4/c1-19-17(18)14-6-5-13-11-15(8-7-12(13)10-14)21-16-4-2-3-9-20-16;17-16(18)13-5-4-12-10-14(7-6-11(12)9-13)20-15-3-1-2-8-19-15;/h5-8,10-11,16H,2-4,9H2,1H3;4-7,9-10,15H,1-3,8H2,(H,17,18);1H4
InChIKeyZXYJNOSPBUXDNY-UHFFFAOYSA-N
MW574.67 g/mol
LogP7.61
Rot. Bonds6

About methane;methyl 6-(oxan-2-yloxy)naphthalene-2-carboxylate;6-(oxan-2-yloxy)naphthalene-2-carboxylic acid

methane;methyl 6-(oxan-2-yloxy)naphthalene-2-carboxylate;6-(oxan-2-yloxy)naphthalene-2-carboxylic acid (PubChem CID 162250703) has the molecular formula C34H38O8 and a molecular weight of 574.67 g/mol. Its IUPAC name is methane;methyl 6-(oxan-2-yloxy)naphthalene-2-carboxylate;6-(oxan-2-yloxy)naphthalene-2-carboxylic acid.

Molecular Properties

Compound Namemethane;methyl 6-(oxan-2-yloxy)naphthalene-2-carboxylate;6-(oxan-2-yloxy)naphthalene-2-carboxylic acid
PubChem CID162250703
Molecular FormulaC34H38O8
Molecular Weight574.67 g/mol
Exact Mass574.26
IUPAC Namemethane;methyl 6-(oxan-2-yloxy)naphthalene-2-carboxylate;6-(oxan-2-yloxy)naphthalene-2-carboxylic acid
SMILESC.COC(=O)c1ccc2cc(OC3CCCCO3)ccc2c1.O=C(O)c1ccc2cc(OC3CCCCO3)ccc2c1
InChIInChI=1S/C17H18O4.C16H16O4.CH4/c1-19-17(18)14-6-5-13-11-15(8-7-12(13)10-14)21-16-4-2-3-9-20-16;17-16(18)13-5-4-12-10-14(7-6-11(12)9-13)20-15-3-1-2-8-19-15;/h5-8,10-11,16H,2-4,9H2,1H3;4-7,9-10,15H,1-3,8H2,(H,17,18);1H4
InChIKeyZXYJNOSPBUXDNY-UHFFFAOYSA-N
XLogP7.61
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.67
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3,5-bis(oxan-2-yloxy)benzoate
CID 21305399
4-(oxan-2-yloxy)benzoic acid
CID 11183645
methyl 2-fluoro-4-(oxan-2-yloxy)benzoate
CID 167443714
2-hydroxy-4-(oxan-2-yloxy)benzoic acid
CID 129079966
methyl 3-(3,3-dimethylbut-1-en-2-yl)-4-(oxan-2-yloxy)benzoate
CID 57467622
methyl 4-[12-(oxan-2-yloxy)dodecoxy]benzoate
CID 67066837
2-hydroxy-N-methoxy-N-methyl-4-(oxan-2-yloxy)benzamide
CID 129079902
2-methoxy-5-(oxan-2-yloxy)phenol
CID 163802207
2-(3,4-dimethylphenoxy)oxane
CID 10987441
(E)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 10808037
2-(4-methoxyphenoxy)oxolane
CID 135060561
2-[4-(1,2,2-triphenylethenyl)phenoxy]oxane
CID 11247479

Frequently Asked Questions

What is the IUPAC name of methane;methyl 6-(oxan-2-yloxy)naphthalene-2-carboxylate;6-(oxan-2-yloxy)naphthalene-2-carboxylic acid?
The IUPAC name of methane;methyl 6-(oxan-2-yloxy)naphthalene-2-carboxylate;6-(oxan-2-yloxy)naphthalene-2-carboxylic acid (CID 162250703) is methane;methyl 6-(oxan-2-yloxy)naphthalene-2-carboxylate;6-(oxan-2-yloxy)naphthalene-2-carboxylic acid.
What is the SMILES notation for methane;methyl 6-(oxan-2-yloxy)naphthalene-2-carboxylate;6-(oxan-2-yloxy)naphthalene-2-carboxylic acid?
The canonical SMILES for methane;methyl 6-(oxan-2-yloxy)naphthalene-2-carboxylate;6-(oxan-2-yloxy)naphthalene-2-carboxylic acid is C.COC(=O)c1ccc2cc(OC3CCCCO3)ccc2c1.O=C(O)c1ccc2cc(OC3CCCCO3)ccc2c1.
What is the InChIKey of methane;methyl 6-(oxan-2-yloxy)naphthalene-2-carboxylate;6-(oxan-2-yloxy)naphthalene-2-carboxylic acid?
The InChIKey is ZXYJNOSPBUXDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4.C16H16O4.CH4/c1-19-17(18)14-6-5-13-11-15(8-7-12(13)10-14)21-16-4-2-3-9-20-16;17-16(18)13-5-4-12-10-14(7-6-11(12)9-13)20-15-3-1-2-8-19-15;/h5-8,10-11,16H,2-4,9H2,1H3;4-7,9-10,15H,1-3,8H2,(H,17,18);1H4.
What are the key properties of methane;methyl 6-(oxan-2-yloxy)naphthalene-2-carboxylate;6-(oxan-2-yloxy)naphthalene-2-carboxylic acid?
methane;methyl 6-(oxan-2-yloxy)naphthalene-2-carboxylate;6-(oxan-2-yloxy)naphthalene-2-carboxylic acid has a molecular weight of 574.67 g/mol, XLogP of 7.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 6-(oxan-2-yloxy)naphthalene-2-carboxylate;6-(oxan-2-yloxy)naphthalene-2-carboxylic acid is sourced from PubChem (CID 162250703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).