(2,2-dimethyl-1,3-dioxolan-4-yl) octadec-9-enoate

C23H42O4 — CID 70507715

IUPAC(2,2-dimethyl-1,3-dioxolan-4-yl) octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC1COC(C)(C)O1
InChIInChI=1S/C23H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)26-22-20-25-23(2,3)27-22/h11-12,22H,4-10,13-20H2,1-3H3
InChIKeyPTGJSMAALNHJOP-UHFFFAOYSA-N
MW382.59 g/mol
LogP6.68
Rot. Bonds16

About (2,2-dimethyl-1,3-dioxolan-4-yl) octadec-9-enoate

(2,2-dimethyl-1,3-dioxolan-4-yl) octadec-9-enoate (PubChem CID 70507715) has the molecular formula C23H42O4 and a molecular weight of 382.59 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxolan-4-yl) octadec-9-enoate.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dioxolan-4-yl) octadec-9-enoate
PubChem CID70507715
Molecular FormulaC23H42O4
Molecular Weight382.59 g/mol
Exact Mass382.31
IUPAC Name(2,2-dimethyl-1,3-dioxolan-4-yl) octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC1COC(C)(C)O1
InChIInChI=1S/C23H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)26-22-20-25-23(2,3)27-22/h11-12,22H,4-10,13-20H2,1-3H3
InChIKeyPTGJSMAALNHJOP-UHFFFAOYSA-N
XLogP6.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2,2-dimethyl-1,3-dioxolan-4-yl) octadec-9-enoate?
The IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl) octadec-9-enoate (CID 70507715) is (2,2-dimethyl-1,3-dioxolan-4-yl) octadec-9-enoate.
What is the SMILES notation for (2,2-dimethyl-1,3-dioxolan-4-yl) octadec-9-enoate?
The canonical SMILES for (2,2-dimethyl-1,3-dioxolan-4-yl) octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OC1COC(C)(C)O1.
What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl) octadec-9-enoate?
The InChIKey is PTGJSMAALNHJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)26-22-20-25-23(2,3)27-22/h11-12,22H,4-10,13-20H2,1-3H3.
What are the key properties of (2,2-dimethyl-1,3-dioxolan-4-yl) octadec-9-enoate?
(2,2-dimethyl-1,3-dioxolan-4-yl) octadec-9-enoate has a molecular weight of 382.59 g/mol, XLogP of 6.68, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,3-dioxolan-4-yl) octadec-9-enoate is sourced from PubChem (CID 70507715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).