[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] octadec-9-enoate

C27H44O7 — CID 91306240

IUPAC[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC1C(=O)OC(C2COC(C)(C)O2)C1=O
InChIInChI=1S/C27H44O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(28)32-25-23(29)24(33-26(25)30)21-20-31-27(2,3)34-21/h11-12,21,24-25H,4-10,13-20H2,1-3H3
InChIKeyYGEYDBQRDCLCQR-UHFFFAOYSA-N
MW480.64 g/mol
LogP5.58
Rot. Bonds17

About [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] octadec-9-enoate

[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] octadec-9-enoate (PubChem CID 91306240) has the molecular formula C27H44O7 and a molecular weight of 480.64 g/mol. Its IUPAC name is [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] octadec-9-enoate.

Molecular Properties

Compound Name[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] octadec-9-enoate
PubChem CID91306240
Molecular FormulaC27H44O7
Molecular Weight480.64 g/mol
Exact Mass480.31
IUPAC Name[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC1C(=O)OC(C2COC(C)(C)O2)C1=O
InChIInChI=1S/C27H44O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(28)32-25-23(29)24(33-26(25)30)21-20-31-27(2,3)34-21/h11-12,21,24-25H,4-10,13-20H2,1-3H3
InChIKeyYGEYDBQRDCLCQR-UHFFFAOYSA-N
XLogP5.58
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.64
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] octadec-9-enoate?
The IUPAC name of [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] octadec-9-enoate (CID 91306240) is [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] octadec-9-enoate.
What is the SMILES notation for [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] octadec-9-enoate?
The canonical SMILES for [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OC1C(=O)OC(C2COC(C)(C)O2)C1=O.
What is the InChIKey of [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] octadec-9-enoate?
The InChIKey is YGEYDBQRDCLCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(28)32-25-23(29)24(33-26(25)30)21-20-31-27(2,3)34-21/h11-12,21,24-25H,4-10,13-20H2,1-3H3.
What are the key properties of [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] octadec-9-enoate?
[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] octadec-9-enoate has a molecular weight of 480.64 g/mol, XLogP of 5.58, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] octadec-9-enoate is sourced from PubChem (CID 91306240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).