(Z)-2-hydroxy-2-[(2-methylpropan-2-yl)oxy]-3-oxoicos-11-enoic acid

C24H44O5 — CID 172722492

IUPAC(Z)-2-hydroxy-2-[(2-methylpropan-2-yl)oxy]-3-oxoicos-11-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(O)(OC(C)(C)C)C(=O)O
InChIInChI=1S/C24H44O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(25)24(28,22(26)27)29-23(2,3)4/h12-13,28H,5-11,14-20H2,1-4H3,(H,26,27)/b13-12-
InChIKeyGRZPSXRXHOXCDK-SEYXRHQNSA-N
MW412.61 g/mol
LogP6.18
Rot. Bonds18

About (Z)-2-hydroxy-2-[(2-methylpropan-2-yl)oxy]-3-oxoicos-11-enoic acid

(Z)-2-hydroxy-2-[(2-methylpropan-2-yl)oxy]-3-oxoicos-11-enoic acid (PubChem CID 172722492) has the molecular formula C24H44O5 and a molecular weight of 412.61 g/mol. Its IUPAC name is (Z)-2-hydroxy-2-[(2-methylpropan-2-yl)oxy]-3-oxoicos-11-enoic acid.

Molecular Properties

Compound Name(Z)-2-hydroxy-2-[(2-methylpropan-2-yl)oxy]-3-oxoicos-11-enoic acid
PubChem CID172722492
Molecular FormulaC24H44O5
Molecular Weight412.61 g/mol
Exact Mass412.32
IUPAC Name(Z)-2-hydroxy-2-[(2-methylpropan-2-yl)oxy]-3-oxoicos-11-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(O)(OC(C)(C)C)C(=O)O
InChIInChI=1S/C24H44O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(25)24(28,22(26)27)29-23(2,3)4/h12-13,28H,5-11,14-20H2,1-4H3,(H,26,27)/b13-12-
InChIKeyGRZPSXRXHOXCDK-SEYXRHQNSA-N
XLogP6.18
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.61
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-methyl-3-oxoicos-11-enoic acid
CID 173291281
19-amino-19-methylheptatriaconta-9,28-diene-18,20-dione
CID 173351868
tert-butyl (Z)-triacont-21-enoate
CID 132563275
icos-8-enoic acid
CID 53436342
(E)-docos-13-enoic acid
CID 87103770
octacos-17-enoic acid
CID 169276993
icos-14-enoic acid
CID 53394634
docos-13-enoic acid
CID 173024393
nonacos-6-enoic acid
CID 169277319
octadecanoic acid;bis((Z)-octadec-9-enoic acid)
CID 88752533
(E)-hexadec-8-enoic acid
CID 6430788
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242

Frequently Asked Questions

What is the IUPAC name of (Z)-2-hydroxy-2-[(2-methylpropan-2-yl)oxy]-3-oxoicos-11-enoic acid?
The IUPAC name of (Z)-2-hydroxy-2-[(2-methylpropan-2-yl)oxy]-3-oxoicos-11-enoic acid (CID 172722492) is (Z)-2-hydroxy-2-[(2-methylpropan-2-yl)oxy]-3-oxoicos-11-enoic acid.
What is the SMILES notation for (Z)-2-hydroxy-2-[(2-methylpropan-2-yl)oxy]-3-oxoicos-11-enoic acid?
The canonical SMILES for (Z)-2-hydroxy-2-[(2-methylpropan-2-yl)oxy]-3-oxoicos-11-enoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)C(O)(OC(C)(C)C)C(=O)O.
What is the InChIKey of (Z)-2-hydroxy-2-[(2-methylpropan-2-yl)oxy]-3-oxoicos-11-enoic acid?
The InChIKey is GRZPSXRXHOXCDK-SEYXRHQNSA-N. The full InChI is InChI=1S/C24H44O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(25)24(28,22(26)27)29-23(2,3)4/h12-13,28H,5-11,14-20H2,1-4H3,(H,26,27)/b13-12-.
What are the key properties of (Z)-2-hydroxy-2-[(2-methylpropan-2-yl)oxy]-3-oxoicos-11-enoic acid?
(Z)-2-hydroxy-2-[(2-methylpropan-2-yl)oxy]-3-oxoicos-11-enoic acid has a molecular weight of 412.61 g/mol, XLogP of 6.18, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-hydroxy-2-[(2-methylpropan-2-yl)oxy]-3-oxoicos-11-enoic acid is sourced from PubChem (CID 172722492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).