(Z)-2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-5-oxo-2H-furan-4-yl]octadec-9-enoic acid

C27H44O7 — CID 90309507

IUPAC(Z)-2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-5-oxo-2H-furan-4-yl]octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCC(C(=O)O)C1=C(O)C(C2COC(C)(C)O2)OC1=O
InChIInChI=1S/C27H44O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(25(29)30)22-23(28)24(33-26(22)31)21-19-32-27(2,3)34-21/h11-12,20-21,24,28H,4-10,13-19H2,1-3H3,(H,29,30)/b12-11-
InChIKeyGMSKBUWQBHJOIW-QXMHVHEDSA-N
MW480.64 g/mol
LogP6.22
Rot. Bonds17

About (Z)-2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-5-oxo-2H-furan-4-yl]octadec-9-enoic acid

(Z)-2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-5-oxo-2H-furan-4-yl]octadec-9-enoic acid (PubChem CID 90309507) has the molecular formula C27H44O7 and a molecular weight of 480.64 g/mol. Its IUPAC name is (Z)-2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-5-oxo-2H-furan-4-yl]octadec-9-enoic acid.

Molecular Properties

Compound Name(Z)-2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-5-oxo-2H-furan-4-yl]octadec-9-enoic acid
PubChem CID90309507
Molecular FormulaC27H44O7
Molecular Weight480.64 g/mol
Exact Mass480.31
IUPAC Name(Z)-2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-5-oxo-2H-furan-4-yl]octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCC(C(=O)O)C1=C(O)C(C2COC(C)(C)O2)OC1=O
InChIInChI=1S/C27H44O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(25(29)30)22-23(28)24(33-26(22)31)21-19-32-27(2,3)34-21/h11-12,20-21,24,28H,4-10,13-19H2,1-3H3,(H,29,30)/b12-11-
InChIKeyGMSKBUWQBHJOIW-QXMHVHEDSA-N
XLogP6.22
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.64
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-5-oxo-2H-furan-4-yl]octadec-9-enoic acid?
The IUPAC name of (Z)-2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-5-oxo-2H-furan-4-yl]octadec-9-enoic acid (CID 90309507) is (Z)-2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-5-oxo-2H-furan-4-yl]octadec-9-enoic acid.
What is the SMILES notation for (Z)-2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-5-oxo-2H-furan-4-yl]octadec-9-enoic acid?
The canonical SMILES for (Z)-2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-5-oxo-2H-furan-4-yl]octadec-9-enoic acid is CCCCCCCC/C=C\CCCCCCC(C(=O)O)C1=C(O)C(C2COC(C)(C)O2)OC1=O.
What is the InChIKey of (Z)-2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-5-oxo-2H-furan-4-yl]octadec-9-enoic acid?
The InChIKey is GMSKBUWQBHJOIW-QXMHVHEDSA-N. The full InChI is InChI=1S/C27H44O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(25(29)30)22-23(28)24(33-26(22)31)21-19-32-27(2,3)34-21/h11-12,20-21,24,28H,4-10,13-19H2,1-3H3,(H,29,30)/b12-11-.
What are the key properties of (Z)-2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-5-oxo-2H-furan-4-yl]octadec-9-enoic acid?
(Z)-2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-5-oxo-2H-furan-4-yl]octadec-9-enoic acid has a molecular weight of 480.64 g/mol, XLogP of 6.22, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-5-oxo-2H-furan-4-yl]octadec-9-enoic acid is sourced from PubChem (CID 90309507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).