5-methoxycarbonyl-3,5-dimethyltridecanedioic acid

C17H30O6 — CID 86016551

IUPAC5-methoxycarbonyl-3,5-dimethyltridecanedioic acid
SMILESCOC(=O)C(C)(CCCCCCCC(=O)O)CC(C)CC(=O)O
InChIInChI=1S/C17H30O6/c1-13(11-15(20)21)12-17(2,16(22)23-3)10-8-6-4-5-7-9-14(18)19/h13H,4-12H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyYDTABEHLGZWTPP-UHFFFAOYSA-N
MW330.42 g/mol
LogP3.48
Rot. Bonds13

About 5-methoxycarbonyl-3,5-dimethyltridecanedioic acid

5-methoxycarbonyl-3,5-dimethyltridecanedioic acid (PubChem CID 86016551) has the molecular formula C17H30O6 and a molecular weight of 330.42 g/mol. Its IUPAC name is 5-methoxycarbonyl-3,5-dimethyltridecanedioic acid.

Molecular Properties

Compound Name5-methoxycarbonyl-3,5-dimethyltridecanedioic acid
PubChem CID86016551
Molecular FormulaC17H30O6
Molecular Weight330.42 g/mol
Exact Mass330.20
IUPAC Name5-methoxycarbonyl-3,5-dimethyltridecanedioic acid
SMILESCOC(=O)C(C)(CCCCCCCC(=O)O)CC(C)CC(=O)O
InChIInChI=1S/C17H30O6/c1-13(11-15(20)21)12-17(2,16(22)23-3)10-8-6-4-5-7-9-14(18)19/h13H,4-12H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyYDTABEHLGZWTPP-UHFFFAOYSA-N
XLogP3.48
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 21185462
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13-methoxycarbonyl-15-methyl-13-(2-methylpropyl)hexadecanoic acid
CID 89462587
(3R)-3-methyltetradecanedioic acid
CID 142577447
3-methylicosanedioic acid
CID 87117627
3,5,5,8,8,10-hexamethyldodecanedioic acid
CID 150969155
2-(2-ethylbutyl)-2-methyldodecanedioic acid
CID 87569897
2-methyl-2-propylnonanedioic acid
CID 160508376
2-hexyl-2-methyldodecanedioic acid
CID 90370691
8,9-bis(methoxycarbonyl)-3,3-dimethylhexadecanedioic acid
CID 139829169
7,7-dimethyloctanoic acid;mercury
CID 159526990
7,7-dimethyloctanoic acid;hafnium
CID 174685338

Frequently Asked Questions

What is the IUPAC name of 5-methoxycarbonyl-3,5-dimethyltridecanedioic acid?
The IUPAC name of 5-methoxycarbonyl-3,5-dimethyltridecanedioic acid (CID 86016551) is 5-methoxycarbonyl-3,5-dimethyltridecanedioic acid.
What is the SMILES notation for 5-methoxycarbonyl-3,5-dimethyltridecanedioic acid?
The canonical SMILES for 5-methoxycarbonyl-3,5-dimethyltridecanedioic acid is COC(=O)C(C)(CCCCCCCC(=O)O)CC(C)CC(=O)O.
What is the InChIKey of 5-methoxycarbonyl-3,5-dimethyltridecanedioic acid?
The InChIKey is YDTABEHLGZWTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O6/c1-13(11-15(20)21)12-17(2,16(22)23-3)10-8-6-4-5-7-9-14(18)19/h13H,4-12H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 5-methoxycarbonyl-3,5-dimethyltridecanedioic acid?
5-methoxycarbonyl-3,5-dimethyltridecanedioic acid has a molecular weight of 330.42 g/mol, XLogP of 3.48, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxycarbonyl-3,5-dimethyltridecanedioic acid is sourced from PubChem (CID 86016551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).