(E,10S,11R)-10,11-dihydroxy-10-methyl-7-oxotridec-8-enoic acid

C14H24O5 — CID 134892672

IUPAC(E,10S,11R)-10,11-dihydroxy-10-methyl-7-oxotridec-8-enoic acid
SMILESCC[C@@H](O)[C@@](C)(O)/C=C/C(=O)CCCCCC(=O)O
InChIInChI=1S/C14H24O5/c1-3-12(16)14(2,19)10-9-11(15)7-5-4-6-8-13(17)18/h9-10,12,16,19H,3-8H2,1-2H3,(H,17,18)/b10-9+/t12-,14+/m1/s1
InChIKeyYJOBYLVGHNBWFU-MEBOZDAKSA-N
MW272.34 g/mol
LogP1.67
Rot. Bonds10

About (E,10S,11R)-10,11-dihydroxy-10-methyl-7-oxotridec-8-enoic acid

(E,10S,11R)-10,11-dihydroxy-10-methyl-7-oxotridec-8-enoic acid (PubChem CID 134892672) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is (E,10S,11R)-10,11-dihydroxy-10-methyl-7-oxotridec-8-enoic acid.

Molecular Properties

Compound Name(E,10S,11R)-10,11-dihydroxy-10-methyl-7-oxotridec-8-enoic acid
PubChem CID134892672
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Name(E,10S,11R)-10,11-dihydroxy-10-methyl-7-oxotridec-8-enoic acid
SMILESCC[C@@H](O)[C@@](C)(O)/C=C/C(=O)CCCCCC(=O)O
InChIInChI=1S/C14H24O5/c1-3-12(16)14(2,19)10-9-11(15)7-5-4-6-8-13(17)18/h9-10,12,16,19H,3-8H2,1-2H3,(H,17,18)/b10-9+/t12-,14+/m1/s1
InChIKeyYJOBYLVGHNBWFU-MEBOZDAKSA-N
XLogP1.67
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E,9S)-9-hydroxy-12-oxooctadec-10-enoic acid
CID 92966010
bis(hexanedioic acid);propane-1,1-diol
CID 157289592
(11E,15Z)-13-hydroxy-10-oxooctadeca-11,15-dienoic acid
CID 59931979
(8E,10Z,12Z,14E,16R,19Z)-7,16,17-trihydroxy-16-methyldocosa-8,10,12,14,19-pentaenoic acid
CID 89319513
(E,11R)-11-hydroxytridec-9-enoic acid
CID 162884885
octadecanoic acid;propane-1,1-diol
CID 87098622
dec-1-ene;dec-9-enoic acid
CID 87497067
decanoic acid;2-hydroxybutanoic acid
CID 87148491
2-methylbut-3-en-2-ol;(Z)-octadec-9-enoic acid
CID 138708143
hept-6-enoic acid;undec-10-enoic acid
CID 87675195
tritriacont-32-enoic acid
CID 54063641
11-oxotridec-12-enoic acid
CID 3032036

Frequently Asked Questions

What is the IUPAC name of (E,10S,11R)-10,11-dihydroxy-10-methyl-7-oxotridec-8-enoic acid?
The IUPAC name of (E,10S,11R)-10,11-dihydroxy-10-methyl-7-oxotridec-8-enoic acid (CID 134892672) is (E,10S,11R)-10,11-dihydroxy-10-methyl-7-oxotridec-8-enoic acid.
What is the SMILES notation for (E,10S,11R)-10,11-dihydroxy-10-methyl-7-oxotridec-8-enoic acid?
The canonical SMILES for (E,10S,11R)-10,11-dihydroxy-10-methyl-7-oxotridec-8-enoic acid is CC[C@@H](O)[C@@](C)(O)/C=C/C(=O)CCCCCC(=O)O.
What is the InChIKey of (E,10S,11R)-10,11-dihydroxy-10-methyl-7-oxotridec-8-enoic acid?
The InChIKey is YJOBYLVGHNBWFU-MEBOZDAKSA-N. The full InChI is InChI=1S/C14H24O5/c1-3-12(16)14(2,19)10-9-11(15)7-5-4-6-8-13(17)18/h9-10,12,16,19H,3-8H2,1-2H3,(H,17,18)/b10-9+/t12-,14+/m1/s1.
What are the key properties of (E,10S,11R)-10,11-dihydroxy-10-methyl-7-oxotridec-8-enoic acid?
(E,10S,11R)-10,11-dihydroxy-10-methyl-7-oxotridec-8-enoic acid has a molecular weight of 272.34 g/mol, XLogP of 1.67, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,10S,11R)-10,11-dihydroxy-10-methyl-7-oxotridec-8-enoic acid is sourced from PubChem (CID 134892672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).