methyl 2-methoxy-6-(12-methoxy-12-oxododecyl)benzoate

C22H34O5 — CID 595445

IUPACmethyl 2-methoxy-6-(12-methoxy-12-oxododecyl)benzoate
SMILESCOC(=O)CCCCCCCCCCCc1cccc(OC)c1C(=O)OC
InChIInChI=1S/C22H34O5/c1-25-19-16-13-15-18(21(19)22(24)27-3)14-11-9-7-5-4-6-8-10-12-17-20(23)26-2/h13,15-16H,4-12,14,17H2,1-3H3
InChIKeyFROFCMJKAFSOTB-UHFFFAOYSA-N
MW378.51 g/mol
LogP5.10
Rot. Bonds14

About methyl 2-methoxy-6-(12-methoxy-12-oxododecyl)benzoate

methyl 2-methoxy-6-(12-methoxy-12-oxododecyl)benzoate (PubChem CID 595445) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is methyl 2-methoxy-6-(12-methoxy-12-oxododecyl)benzoate.

Molecular Properties

Compound Namemethyl 2-methoxy-6-(12-methoxy-12-oxododecyl)benzoate
PubChem CID595445
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Namemethyl 2-methoxy-6-(12-methoxy-12-oxododecyl)benzoate
SMILESCOC(=O)CCCCCCCCCCCc1cccc(OC)c1C(=O)OC
InChIInChI=1S/C22H34O5/c1-25-19-16-13-15-18(21(19)22(24)27-3)14-11-9-7-5-4-6-8-10-12-17-20(23)26-2/h13,15-16H,4-12,14,17H2,1-3H3
InChIKeyFROFCMJKAFSOTB-UHFFFAOYSA-N
XLogP5.10
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.51
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-(3-methoxy-2-methoxycarbonylphenyl)octanoic acid
CID 133052556
methyl 2-(difluoromethoxy)-6-(3-methoxy-3-oxopropyl)benzoate
CID 134649355
methyl 2-[3-(4-chlorophenyl)propyl]-6-methoxybenzoate
CID 46735303
ethyl 2-methoxy-6-pentylbenzoate
CID 15433169
methyl 2-acetyloxy-6-[(Z)-pentadec-8-enyl]benzoate
CID 44575479
2-decyl-6-methoxybenzoic acid
CID 20757679
methyl 2-(3-bromopropyl)-6-(difluoromethoxy)benzoate
CID 134649446
methyl 2-[(dimethylamino)methyl]-6-methoxybenzoate
CID 23258118
7-(2-methoxyphenyl)heptanoic acid
CID 59451681
2-methoxy-6-(5-phenylpentyl)benzoic acid
CID 46735473
dimethyl 4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 10289575
5-(2-methoxyphenyl)pentanoic acid
CID 25050817

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-6-(12-methoxy-12-oxododecyl)benzoate?
The IUPAC name of methyl 2-methoxy-6-(12-methoxy-12-oxododecyl)benzoate (CID 595445) is methyl 2-methoxy-6-(12-methoxy-12-oxododecyl)benzoate.
What is the SMILES notation for methyl 2-methoxy-6-(12-methoxy-12-oxododecyl)benzoate?
The canonical SMILES for methyl 2-methoxy-6-(12-methoxy-12-oxododecyl)benzoate is COC(=O)CCCCCCCCCCCc1cccc(OC)c1C(=O)OC.
What is the InChIKey of methyl 2-methoxy-6-(12-methoxy-12-oxododecyl)benzoate?
The InChIKey is FROFCMJKAFSOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O5/c1-25-19-16-13-15-18(21(19)22(24)27-3)14-11-9-7-5-4-6-8-10-12-17-20(23)26-2/h13,15-16H,4-12,14,17H2,1-3H3.
What are the key properties of methyl 2-methoxy-6-(12-methoxy-12-oxododecyl)benzoate?
methyl 2-methoxy-6-(12-methoxy-12-oxododecyl)benzoate has a molecular weight of 378.51 g/mol, XLogP of 5.10, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-6-(12-methoxy-12-oxododecyl)benzoate is sourced from PubChem (CID 595445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).