12,12-dimethoxydodecanoic acid;methyl 12-oxododecanoate

C27H52O7 — CID 157181601

IUPAC12,12-dimethoxydodecanoic acid;methyl 12-oxododecanoate
SMILESCOC(=O)CCCCCCCCCCC=O.COC(CCCCCCCCCCC(=O)O)OC
InChIInChI=1S/C14H28O4.C13H24O3/c1-17-14(18-2)12-10-8-6-4-3-5-7-9-11-13(15)16;1-16-13(15)11-9-7-5-3-2-4-6-8-10-12-14/h14H,3-12H2,1-2H3,(H,15,16);12H,2-11H2,1H3
InChIKeyAOQAVLXBKUEFSS-UHFFFAOYSA-N
MW488.71 g/mol
LogP6.85
Rot. Bonds24

About 12,12-dimethoxydodecanoic acid;methyl 12-oxododecanoate

12,12-dimethoxydodecanoic acid;methyl 12-oxododecanoate (PubChem CID 157181601) has the molecular formula C27H52O7 and a molecular weight of 488.71 g/mol. Its IUPAC name is 12,12-dimethoxydodecanoic acid;methyl 12-oxododecanoate.

Molecular Properties

Compound Name12,12-dimethoxydodecanoic acid;methyl 12-oxododecanoate
PubChem CID157181601
Molecular FormulaC27H52O7
Molecular Weight488.71 g/mol
Exact Mass488.37
IUPAC Name12,12-dimethoxydodecanoic acid;methyl 12-oxododecanoate
SMILESCOC(=O)CCCCCCCCCCC=O.COC(CCCCCCCCCCC(=O)O)OC
InChIInChI=1S/C14H28O4.C13H24O3/c1-17-14(18-2)12-10-8-6-4-3-5-7-9-11-13(15)16;1-16-13(15)11-9-7-5-3-2-4-6-8-10-12-14/h14H,3-12H2,1-2H3,(H,15,16);12H,2-11H2,1H3
InChIKeyAOQAVLXBKUEFSS-UHFFFAOYSA-N
XLogP6.85
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.71
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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dimethyl tetradecanedioate;tetradecanedioic acid
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methyl 12-hydroxydodecanoate;methyl 12-oxododecanoate
CID 162225172
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CID 87214836
dimethyl 2-(4-oxobutyl)heptanedioate
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13-methoxy-13-oxotridecanoic acid;N-methylmethanamine
CID 88504944
N,5-dimethylhexan-1-amine;18-oxooctadecanoic acid
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methyl 13-oxo-12-(6-oxohexyl)triacont-21-enoate
CID 54026694
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CID 141304633

Frequently Asked Questions

What is the IUPAC name of 12,12-dimethoxydodecanoic acid;methyl 12-oxododecanoate?
The IUPAC name of 12,12-dimethoxydodecanoic acid;methyl 12-oxododecanoate (CID 157181601) is 12,12-dimethoxydodecanoic acid;methyl 12-oxododecanoate.
What is the SMILES notation for 12,12-dimethoxydodecanoic acid;methyl 12-oxododecanoate?
The canonical SMILES for 12,12-dimethoxydodecanoic acid;methyl 12-oxododecanoate is COC(=O)CCCCCCCCCCC=O.COC(CCCCCCCCCCC(=O)O)OC.
What is the InChIKey of 12,12-dimethoxydodecanoic acid;methyl 12-oxododecanoate?
The InChIKey is AOQAVLXBKUEFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O4.C13H24O3/c1-17-14(18-2)12-10-8-6-4-3-5-7-9-11-13(15)16;1-16-13(15)11-9-7-5-3-2-4-6-8-10-12-14/h14H,3-12H2,1-2H3,(H,15,16);12H,2-11H2,1H3.
What are the key properties of 12,12-dimethoxydodecanoic acid;methyl 12-oxododecanoate?
12,12-dimethoxydodecanoic acid;methyl 12-oxododecanoate has a molecular weight of 488.71 g/mol, XLogP of 6.85, 24 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-dimethoxydodecanoic acid;methyl 12-oxododecanoate is sourced from PubChem (CID 157181601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).