5-(1,4-dihydroxybutyl)-4,7-dioxodecanedioic acid

C14H22O8 — CID 87560660

IUPAC5-(1,4-dihydroxybutyl)-4,7-dioxodecanedioic acid
SMILESO=C(O)CCC(=O)CC(C(=O)CCC(=O)O)C(O)CCCO
InChIInChI=1S/C14H22O8/c15-7-1-2-11(17)10(12(18)4-6-14(21)22)8-9(16)3-5-13(19)20/h10-11,15,17H,1-8H2,(H,19,20)(H,21,22)
InChIKeyMGYKCFAOPDJMFX-UHFFFAOYSA-N
MW318.32 g/mol
LogP-0.01
Rot. Bonds13

About 5-(1,4-dihydroxybutyl)-4,7-dioxodecanedioic acid

5-(1,4-dihydroxybutyl)-4,7-dioxodecanedioic acid (PubChem CID 87560660) has the molecular formula C14H22O8 and a molecular weight of 318.32 g/mol. Its IUPAC name is 5-(1,4-dihydroxybutyl)-4,7-dioxodecanedioic acid.

Molecular Properties

Compound Name5-(1,4-dihydroxybutyl)-4,7-dioxodecanedioic acid
PubChem CID87560660
Molecular FormulaC14H22O8
Molecular Weight318.32 g/mol
Exact Mass318.13
IUPAC Name5-(1,4-dihydroxybutyl)-4,7-dioxodecanedioic acid
SMILESO=C(O)CCC(=O)CC(C(=O)CCC(=O)O)C(O)CCCO
InChIInChI=1S/C14H22O8/c15-7-1-2-11(17)10(12(18)4-6-14(21)22)8-9(16)3-5-13(19)20/h10-11,15,17H,1-8H2,(H,19,20)(H,21,22)
InChIKeyMGYKCFAOPDJMFX-UHFFFAOYSA-N
XLogP-0.01
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 ≤ 5-0.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,4-dihydroxybutyl)butanedioic acid
CID 57283880
(9R,10R)-9,10,16-trihydroxyhexadecanoic acid
CID 7060884
(9S,10S)-9,10,16-trihydroxyhexadecanoic acid
CID 7269318
6-amino-5,6-dihydroxyhexanoic acid
CID 123463215
4,7-dihydroxy-3-(hydroxymethyl)heptanoic acid
CID 57220607
4-oxo-4-(1,3,6-trihydroxyhexan-2-yloxy)butanoic acid
CID 118572704
9-hydroxy-4-oxononanoic acid
CID 159708655
3-(1,6-dihydroxyhexyl)dodecanedioic acid
CID 91441769
6-hydroxy-4-oxodecanoic acid
CID 14616482
2-(1,4-dihydroxybutyl)octadecanoic acid
CID 175308967
7,8-dihydroxyhexadecanedioic acid
CID 14556981
butanedioic acid;butane-1,4-diol;pentane-1,1-diol
CID 158790741

Frequently Asked Questions

What is the IUPAC name of 5-(1,4-dihydroxybutyl)-4,7-dioxodecanedioic acid?
The IUPAC name of 5-(1,4-dihydroxybutyl)-4,7-dioxodecanedioic acid (CID 87560660) is 5-(1,4-dihydroxybutyl)-4,7-dioxodecanedioic acid.
What is the SMILES notation for 5-(1,4-dihydroxybutyl)-4,7-dioxodecanedioic acid?
The canonical SMILES for 5-(1,4-dihydroxybutyl)-4,7-dioxodecanedioic acid is O=C(O)CCC(=O)CC(C(=O)CCC(=O)O)C(O)CCCO.
What is the InChIKey of 5-(1,4-dihydroxybutyl)-4,7-dioxodecanedioic acid?
The InChIKey is MGYKCFAOPDJMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O8/c15-7-1-2-11(17)10(12(18)4-6-14(21)22)8-9(16)3-5-13(19)20/h10-11,15,17H,1-8H2,(H,19,20)(H,21,22).
What are the key properties of 5-(1,4-dihydroxybutyl)-4,7-dioxodecanedioic acid?
5-(1,4-dihydroxybutyl)-4,7-dioxodecanedioic acid has a molecular weight of 318.32 g/mol, XLogP of -0.01, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-dihydroxybutyl)-4,7-dioxodecanedioic acid is sourced from PubChem (CID 87560660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).