3,4-dihydroxy-2-octanoyldodec-2-enoic acid

C20H36O5 — CID 174955657

IUPAC3,4-dihydroxy-2-octanoyldodec-2-enoic acid
SMILESCCCCCCCCC(O)C(O)=C(C(=O)O)C(=O)CCCCCCC
InChIInChI=1S/C20H36O5/c1-3-5-7-9-11-13-15-17(22)19(23)18(20(24)25)16(21)14-12-10-8-6-4-2/h17,22-23H,3-15H2,1-2H3,(H,24,25)
InChIKeyIBISCUAKWHWKDI-UHFFFAOYSA-N
MW356.50 g/mol
LogP4.92
Rot. Bonds16

About 3,4-dihydroxy-2-octanoyldodec-2-enoic acid

3,4-dihydroxy-2-octanoyldodec-2-enoic acid (PubChem CID 174955657) has the molecular formula C20H36O5 and a molecular weight of 356.50 g/mol. Its IUPAC name is 3,4-dihydroxy-2-octanoyldodec-2-enoic acid.

Molecular Properties

Compound Name3,4-dihydroxy-2-octanoyldodec-2-enoic acid
PubChem CID174955657
Molecular FormulaC20H36O5
Molecular Weight356.50 g/mol
Exact Mass356.26
IUPAC Name3,4-dihydroxy-2-octanoyldodec-2-enoic acid
SMILESCCCCCCCCC(O)C(O)=C(C(=O)O)C(=O)CCCCCCC
InChIInChI=1S/C20H36O5/c1-3-5-7-9-11-13-15-17(22)19(23)18(20(24)25)16(21)14-12-10-8-6-4-2/h17,22-23H,3-15H2,1-2H3,(H,24,25)
InChIKeyIBISCUAKWHWKDI-UHFFFAOYSA-N
XLogP4.92
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

6-hydroxypentadecane-7,8-dione
CID 57116193
15-hydroxyoctacosan-14-one
CID 11270216
(9R)-9-hydroxyhexadecan-8-one
CID 97045448
(9S)-9-hydroxyhexadecan-8-one
CID 97045447
(11S)-11-hydroxyicosan-10-one
CID 98053519
2-hydroxyoctadecanoic acid
CID 87724091
2-hydroxydecanoic acid
CID 161255514
(2R)-2-hydroxydecanoic acid
CID 13144006
2-hydroxytridecanoic acid
CID 5282901
2-hydroxyoctadecanoic acid;octadecanoic acid
CID 87989363
2-oxotricosanoic acid
CID 5312932
2-oxoheptadecanoic acid
CID 5312901

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-2-octanoyldodec-2-enoic acid?
The IUPAC name of 3,4-dihydroxy-2-octanoyldodec-2-enoic acid (CID 174955657) is 3,4-dihydroxy-2-octanoyldodec-2-enoic acid.
What is the SMILES notation for 3,4-dihydroxy-2-octanoyldodec-2-enoic acid?
The canonical SMILES for 3,4-dihydroxy-2-octanoyldodec-2-enoic acid is CCCCCCCCC(O)C(O)=C(C(=O)O)C(=O)CCCCCCC.
What is the InChIKey of 3,4-dihydroxy-2-octanoyldodec-2-enoic acid?
The InChIKey is IBISCUAKWHWKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O5/c1-3-5-7-9-11-13-15-17(22)19(23)18(20(24)25)16(21)14-12-10-8-6-4-2/h17,22-23H,3-15H2,1-2H3,(H,24,25).
What are the key properties of 3,4-dihydroxy-2-octanoyldodec-2-enoic acid?
3,4-dihydroxy-2-octanoyldodec-2-enoic acid has a molecular weight of 356.50 g/mol, XLogP of 4.92, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-2-octanoyldodec-2-enoic acid is sourced from PubChem (CID 174955657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).