(2,4-dihydroxy-2-methyl-3-oxopentanoyl) octadec-2-enoate

C24H42O6 — CID 141329268

IUPAC(2,4-dihydroxy-2-methyl-3-oxopentanoyl) octadec-2-enoate
SMILESCCCCCCCCCCCCCCCC=CC(=O)OC(=O)C(C)(O)C(=O)C(C)O
InChIInChI=1S/C24H42O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(26)30-23(28)24(3,29)22(27)20(2)25/h18-20,25,29H,4-17H2,1-3H3
InChIKeyLLDHKGROGPKVDA-UHFFFAOYSA-N
MW426.59 g/mol
LogP4.79
Rot. Bonds18

About (2,4-dihydroxy-2-methyl-3-oxopentanoyl) octadec-2-enoate

(2,4-dihydroxy-2-methyl-3-oxopentanoyl) octadec-2-enoate (PubChem CID 141329268) has the molecular formula C24H42O6 and a molecular weight of 426.59 g/mol. Its IUPAC name is (2,4-dihydroxy-2-methyl-3-oxopentanoyl) octadec-2-enoate.

Molecular Properties

Compound Name(2,4-dihydroxy-2-methyl-3-oxopentanoyl) octadec-2-enoate
PubChem CID141329268
Molecular FormulaC24H42O6
Molecular Weight426.59 g/mol
Exact Mass426.30
IUPAC Name(2,4-dihydroxy-2-methyl-3-oxopentanoyl) octadec-2-enoate
SMILESCCCCCCCCCCCCCCCC=CC(=O)OC(=O)C(C)(O)C(=O)C(C)O
InChIInChI=1S/C24H42O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(26)30-23(28)24(3,29)22(27)20(2)25/h18-20,25,29H,4-17H2,1-3H3
InChIKeyLLDHKGROGPKVDA-UHFFFAOYSA-N
XLogP4.79
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4,6-diacetylhygrophorone A
CID 139585082
4,6-di-O-acetyl hygrophorone A12
CID 11176934
4-O-Acetyl hygrophorone D12
CID 21577361
4-O-acetyl hygrophorone D14
CID 69813863
4,5-di-O-acetyl hygrophorone A14
CID 11235607
4-O-acetyl hygrophorone A14
CID 139583630
4-O-Acetyl hygrophorone A12
CID 139585227
4-O-acetyl hygrophorone C12
CID 139585777
[(1S,5R)-5-hydroxy-5-[(1S)-1-hydroxytridecyl]-4-oxocyclopent-2-en-1-yl] acetate
CID 162881538
[(1R,5S)-5-[(1S)-1-acetyloxytridecyl]-5-hydroxy-4-oxocyclopent-2-en-1-yl] acetate
CID 162890653
[(1S,5R)-5-hydroxy-5-[(1S)-1-hydroxypentadecyl]-4-oxocyclopent-2-en-1-yl] acetate
CID 162967003
[(1R,5S)-5-[(1S)-1-acetyloxypentadecyl]-5-hydroxy-4-oxocyclopent-2-en-1-yl] acetate
CID 162987058

Frequently Asked Questions

What is the IUPAC name of (2,4-dihydroxy-2-methyl-3-oxopentanoyl) octadec-2-enoate?
The IUPAC name of (2,4-dihydroxy-2-methyl-3-oxopentanoyl) octadec-2-enoate (CID 141329268) is (2,4-dihydroxy-2-methyl-3-oxopentanoyl) octadec-2-enoate.
What is the SMILES notation for (2,4-dihydroxy-2-methyl-3-oxopentanoyl) octadec-2-enoate?
The canonical SMILES for (2,4-dihydroxy-2-methyl-3-oxopentanoyl) octadec-2-enoate is CCCCCCCCCCCCCCCC=CC(=O)OC(=O)C(C)(O)C(=O)C(C)O.
What is the InChIKey of (2,4-dihydroxy-2-methyl-3-oxopentanoyl) octadec-2-enoate?
The InChIKey is LLDHKGROGPKVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(26)30-23(28)24(3,29)22(27)20(2)25/h18-20,25,29H,4-17H2,1-3H3.
What are the key properties of (2,4-dihydroxy-2-methyl-3-oxopentanoyl) octadec-2-enoate?
(2,4-dihydroxy-2-methyl-3-oxopentanoyl) octadec-2-enoate has a molecular weight of 426.59 g/mol, XLogP of 4.79, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dihydroxy-2-methyl-3-oxopentanoyl) octadec-2-enoate is sourced from PubChem (CID 141329268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).