3,5,9,11-tetraoxotetradecane-3,3,9,9-tetracarboxylic acid

C18H22O12 — CID 148562505

IUPAC3,5,9,11-tetraoxotetradecane-3,3,9,9-tetracarboxylic acid
SMILESCCCC(=O)C(C(=O)O)(C(=O)O)C(=O)CCCC(=O)C(C(=O)O)(C(=O)O)C(=O)CC
InChIInChI=1S/C18H22O12/c1-3-6-10(20)18(15(27)28,16(29)30)12(22)8-5-7-11(21)17(13(23)24,14(25)26)9(19)4-2/h3-8H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeyMVGPRSZTUXBDPG-UHFFFAOYSA-N
MW430.36 g/mol
LogP-0.05
Rot. Bonds15

About 3,5,9,11-tetraoxotetradecane-3,3,9,9-tetracarboxylic acid

3,5,9,11-tetraoxotetradecane-3,3,9,9-tetracarboxylic acid (PubChem CID 148562505) has the molecular formula C18H22O12 and a molecular weight of 430.36 g/mol. Its IUPAC name is 3,5,9,11-tetraoxotetradecane-3,3,9,9-tetracarboxylic acid.

Molecular Properties

Compound Name3,5,9,11-tetraoxotetradecane-3,3,9,9-tetracarboxylic acid
PubChem CID148562505
Molecular FormulaC18H22O12
Molecular Weight430.36 g/mol
Exact Mass430.11
IUPAC Name3,5,9,11-tetraoxotetradecane-3,3,9,9-tetracarboxylic acid
SMILESCCCC(=O)C(C(=O)O)(C(=O)O)C(=O)CCCC(=O)C(C(=O)O)(C(=O)O)C(=O)CC
InChIInChI=1S/C18H22O12/c1-3-6-10(20)18(15(27)28,16(29)30)12(22)8-5-7-11(21)17(13(23)24,14(25)26)9(19)4-2/h3-8H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeyMVGPRSZTUXBDPG-UHFFFAOYSA-N
XLogP-0.05
TPSA217.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.36
LogP ≤ 5-0.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-2,3-di(decanoyl)-2,3-dihydroxybutanedioic acid
CID 139659020
3,3-diacetyldecane-2,4,8-trione
CID 141347914
3-oxo-2,2-di(propan-2-yl)hexanoic acid
CID 173314036
2-fluoro-2-methyldecan-3-one
CID 14645302
3,3-dimethylbutan-2-one;2,2-dimethylhexan-3-one;2,2-dimethylpentan-3-one
CID 157431083
butanoic acid;2,2,2-trifluoroacetic acid
CID 22460941
sodium;hydride;2-methyl-2-(methylamino)-3-oxotetradecanoic acid
CID 175418623
calcium;hydride;2-hydroxy-2-methyl-3-oxoicosanoic acid
CID 173104352
2,2-di(tetradecanoyl)butanedioic acid
CID 175497379
bis[[2,2-di(hexanoyl)-3-oxooctanoyl]oxy]alumanyl 2,2-di(hexanoyl)-3-oxooctanoate
CID 140527183
butanoic acid;heptahydrofluoride
CID 172757824
2,2,2-trifluoroacetic acid;undecanoic acid
CID 159402462

Frequently Asked Questions

What is the IUPAC name of 3,5,9,11-tetraoxotetradecane-3,3,9,9-tetracarboxylic acid?
The IUPAC name of 3,5,9,11-tetraoxotetradecane-3,3,9,9-tetracarboxylic acid (CID 148562505) is 3,5,9,11-tetraoxotetradecane-3,3,9,9-tetracarboxylic acid.
What is the SMILES notation for 3,5,9,11-tetraoxotetradecane-3,3,9,9-tetracarboxylic acid?
The canonical SMILES for 3,5,9,11-tetraoxotetradecane-3,3,9,9-tetracarboxylic acid is CCCC(=O)C(C(=O)O)(C(=O)O)C(=O)CCCC(=O)C(C(=O)O)(C(=O)O)C(=O)CC.
What is the InChIKey of 3,5,9,11-tetraoxotetradecane-3,3,9,9-tetracarboxylic acid?
The InChIKey is MVGPRSZTUXBDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O12/c1-3-6-10(20)18(15(27)28,16(29)30)12(22)8-5-7-11(21)17(13(23)24,14(25)26)9(19)4-2/h3-8H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 3,5,9,11-tetraoxotetradecane-3,3,9,9-tetracarboxylic acid?
3,5,9,11-tetraoxotetradecane-3,3,9,9-tetracarboxylic acid has a molecular weight of 430.36 g/mol, XLogP of -0.05, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,9,11-tetraoxotetradecane-3,3,9,9-tetracarboxylic acid is sourced from PubChem (CID 148562505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).