5,5-dihydroxy-3,12-dioxotetradecanedioic acid

C14H22O8 — CID 54332056

IUPAC5,5-dihydroxy-3,12-dioxotetradecanedioic acid
SMILESO=C(O)CC(=O)CCCCCCC(O)(O)CC(=O)CC(=O)O
InChIInChI=1S/C14H22O8/c15-10(7-12(17)18)5-3-1-2-4-6-14(21,22)9-11(16)8-13(19)20/h21-22H,1-9H2,(H,17,18)(H,19,20)
InChIKeySZAIYAJVSYMPAW-UHFFFAOYSA-N
MW318.32 g/mol
LogP0.49
Rot. Bonds13

About 5,5-dihydroxy-3,12-dioxotetradecanedioic acid

5,5-dihydroxy-3,12-dioxotetradecanedioic acid (PubChem CID 54332056) has the molecular formula C14H22O8 and a molecular weight of 318.32 g/mol. Its IUPAC name is 5,5-dihydroxy-3,12-dioxotetradecanedioic acid.

Molecular Properties

Compound Name5,5-dihydroxy-3,12-dioxotetradecanedioic acid
PubChem CID54332056
Molecular FormulaC14H22O8
Molecular Weight318.32 g/mol
Exact Mass318.13
IUPAC Name5,5-dihydroxy-3,12-dioxotetradecanedioic acid
SMILESO=C(O)CC(=O)CCCCCCC(O)(O)CC(=O)CC(=O)O
InChIInChI=1S/C14H22O8/c15-10(7-12(17)18)5-3-1-2-4-6-14(21,22)9-11(16)8-13(19)20/h21-22H,1-9H2,(H,17,18)(H,19,20)
InChIKeySZAIYAJVSYMPAW-UHFFFAOYSA-N
XLogP0.49
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,16-dioxooctadecanedioic acid
CID 22644280
7-chloro-3-oxoheptanoic acid
CID 22488478
14,14-dihydroxyhexadecanoic acid
CID 146242114
3-oxoundec-10-enoic acid
CID 126707830
13-methyl-3-oxotetradecanoic acid
CID 171037403
6,8-dioxotridecanedioic acid
CID 59648927
16,16,16-trihydroxyhexadecanoic acid
CID 57274124
11-hydroxy-3-oxododecanoic acid
CID 644255
(9Z,31Z)-19,19-dihydroxytetraconta-9,31-dienedioic acid
CID 88696832
3,3-dihydroxyoctanoic acid
CID 142784803
3-methylidene-5-oxopentadecanedioic acid
CID 23469780
icosanedioic acid;propanedioic acid
CID 87463757

Frequently Asked Questions

What is the IUPAC name of 5,5-dihydroxy-3,12-dioxotetradecanedioic acid?
The IUPAC name of 5,5-dihydroxy-3,12-dioxotetradecanedioic acid (CID 54332056) is 5,5-dihydroxy-3,12-dioxotetradecanedioic acid.
What is the SMILES notation for 5,5-dihydroxy-3,12-dioxotetradecanedioic acid?
The canonical SMILES for 5,5-dihydroxy-3,12-dioxotetradecanedioic acid is O=C(O)CC(=O)CCCCCCC(O)(O)CC(=O)CC(=O)O.
What is the InChIKey of 5,5-dihydroxy-3,12-dioxotetradecanedioic acid?
The InChIKey is SZAIYAJVSYMPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O8/c15-10(7-12(17)18)5-3-1-2-4-6-14(21,22)9-11(16)8-13(19)20/h21-22H,1-9H2,(H,17,18)(H,19,20).
What are the key properties of 5,5-dihydroxy-3,12-dioxotetradecanedioic acid?
5,5-dihydroxy-3,12-dioxotetradecanedioic acid has a molecular weight of 318.32 g/mol, XLogP of 0.49, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dihydroxy-3,12-dioxotetradecanedioic acid is sourced from PubChem (CID 54332056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).