(10R,11S)-10,11-dihydroxy-9,12-dioxooctadecanoic acid

C18H32O6 — CID 92856024

IUPAC(10R,11S)-10,11-dihydroxy-9,12-dioxooctadecanoic acid
SMILESCCCCCCC(=O)[C@@H](O)[C@@H](O)C(=O)CCCCCCCC(=O)O
InChIInChI=1S/C18H32O6/c1-2-3-4-8-11-14(19)17(23)18(24)15(20)12-9-6-5-7-10-13-16(21)22/h17-18,23-24H,2-13H2,1H3,(H,21,22)/t17-,18+/m1/s1
InChIKeyIRZYIHBNGIWTAY-MSOLQXFVSA-N
MW344.45 g/mol
LogP2.63
Rot. Bonds16

About (10R,11S)-10,11-dihydroxy-9,12-dioxooctadecanoic acid

(10R,11S)-10,11-dihydroxy-9,12-dioxooctadecanoic acid (PubChem CID 92856024) has the molecular formula C18H32O6 and a molecular weight of 344.45 g/mol. Its IUPAC name is (10R,11S)-10,11-dihydroxy-9,12-dioxooctadecanoic acid.

Molecular Properties

Compound Name(10R,11S)-10,11-dihydroxy-9,12-dioxooctadecanoic acid
PubChem CID92856024
Molecular FormulaC18H32O6
Molecular Weight344.45 g/mol
Exact Mass344.22
IUPAC Name(10R,11S)-10,11-dihydroxy-9,12-dioxooctadecanoic acid
SMILESCCCCCCC(=O)[C@@H](O)[C@@H](O)C(=O)CCCCCCCC(=O)O
InChIInChI=1S/C18H32O6/c1-2-3-4-8-11-14(19)17(23)18(24)15(20)12-9-6-5-7-10-13-16(21)22/h17-18,23-24H,2-13H2,1H3,(H,21,22)/t17-,18+/m1/s1
InChIKeyIRZYIHBNGIWTAY-MSOLQXFVSA-N
XLogP2.63
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
henicosane;tetracontanoic acid
CID 175935348
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988
decanedioic acid;nonane
CID 25154161
decanoic acid
CID 158633075
decanoic acid;hexanedioic acid
CID 87189912
dodecanoic acid
CID 158187269

Frequently Asked Questions

What is the IUPAC name of (10R,11S)-10,11-dihydroxy-9,12-dioxooctadecanoic acid?
The IUPAC name of (10R,11S)-10,11-dihydroxy-9,12-dioxooctadecanoic acid (CID 92856024) is (10R,11S)-10,11-dihydroxy-9,12-dioxooctadecanoic acid.
What is the SMILES notation for (10R,11S)-10,11-dihydroxy-9,12-dioxooctadecanoic acid?
The canonical SMILES for (10R,11S)-10,11-dihydroxy-9,12-dioxooctadecanoic acid is CCCCCCC(=O)[C@@H](O)[C@@H](O)C(=O)CCCCCCCC(=O)O.
What is the InChIKey of (10R,11S)-10,11-dihydroxy-9,12-dioxooctadecanoic acid?
The InChIKey is IRZYIHBNGIWTAY-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H32O6/c1-2-3-4-8-11-14(19)17(23)18(24)15(20)12-9-6-5-7-10-13-16(21)22/h17-18,23-24H,2-13H2,1H3,(H,21,22)/t17-,18+/m1/s1.
What are the key properties of (10R,11S)-10,11-dihydroxy-9,12-dioxooctadecanoic acid?
(10R,11S)-10,11-dihydroxy-9,12-dioxooctadecanoic acid has a molecular weight of 344.45 g/mol, XLogP of 2.63, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,11S)-10,11-dihydroxy-9,12-dioxooctadecanoic acid is sourced from PubChem (CID 92856024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).