11-[3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5-dimethylundeca-2,4-dienoic acid

C17H26O5 — CID 163126121

IUPAC11-[3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5-dimethylundeca-2,4-dienoic acid
SMILESCC(=CC(=O)O)C=C(C)CCCCCCC1OC(=O)C1CO
InChIInChI=1S/C17H26O5/c1-12(9-13(2)10-16(19)20)7-5-3-4-6-8-15-14(11-18)17(21)22-15/h9-10,14-15,18H,3-8,11H2,1-2H3,(H,19,20)
InChIKeyDJCXVFBEHFTGPG-UHFFFAOYSA-N
MW310.39 g/mol
LogP2.84
Rot. Bonds10

About 11-[3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5-dimethylundeca-2,4-dienoic acid

11-[3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5-dimethylundeca-2,4-dienoic acid (PubChem CID 163126121) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is 11-[3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5-dimethylundeca-2,4-dienoic acid.

Molecular Properties

Compound Name11-[3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5-dimethylundeca-2,4-dienoic acid
PubChem CID163126121
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name11-[3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5-dimethylundeca-2,4-dienoic acid
SMILESCC(=CC(=O)O)C=C(C)CCCCCCC1OC(=O)C1CO
InChIInChI=1S/C17H26O5/c1-12(9-13(2)10-16(19)20)7-5-3-4-6-8-15-14(11-18)17(21)22-15/h9-10,14-15,18H,3-8,11H2,1-2H3,(H,19,20)
InChIKeyDJCXVFBEHFTGPG-UHFFFAOYSA-N
XLogP2.84
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E)-11-[3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoic acid
CID 10471501
11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]undecanoic acid
CID 15165647
(2E,4E)-3,5-dimethylicosa-2,4-dienoic acid
CID 11056828
2-(17-carboxyheptadecyl)-4-methyl-5-oxooxolane-3-carboxylic acid
CID 146682621
methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate;methyl 8-[(2S,3S)-3-octyl-4-oxooxetan-2-yl]octanoate
CID 158069393
(3S,4S)-4-nonyl-3-octyloxetan-2-one
CID 146344694
3,12-dimethyltridec-2-enoic acid
CID 54254777
methyl 8-[(2S,3S)-3-octyloxiran-2-yl]octanoate;methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate
CID 158480835
3-tetradecanoyl-4-tridecyloxetan-2-one
CID 146344704
[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 10-amino-10-oxodecanoate
CID 54236955
(4R,5R)-4-(hydroxymethyl)-3-methylidene-5-tridecyloxolan-2-one
CID 10781286
3-methylpentadeca-2,14-dienoic acid
CID 54228685

Frequently Asked Questions

What is the IUPAC name of 11-[3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5-dimethylundeca-2,4-dienoic acid?
The IUPAC name of 11-[3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5-dimethylundeca-2,4-dienoic acid (CID 163126121) is 11-[3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5-dimethylundeca-2,4-dienoic acid.
What is the SMILES notation for 11-[3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5-dimethylundeca-2,4-dienoic acid?
The canonical SMILES for 11-[3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5-dimethylundeca-2,4-dienoic acid is CC(=CC(=O)O)C=C(C)CCCCCCC1OC(=O)C1CO.
What is the InChIKey of 11-[3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5-dimethylundeca-2,4-dienoic acid?
The InChIKey is DJCXVFBEHFTGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O5/c1-12(9-13(2)10-16(19)20)7-5-3-4-6-8-15-14(11-18)17(21)22-15/h9-10,14-15,18H,3-8,11H2,1-2H3,(H,19,20).
What are the key properties of 11-[3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5-dimethylundeca-2,4-dienoic acid?
11-[3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5-dimethylundeca-2,4-dienoic acid has a molecular weight of 310.39 g/mol, XLogP of 2.84, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5-dimethylundeca-2,4-dienoic acid is sourced from PubChem (CID 163126121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).