methyl 8-(2-heptyl-1,3-dioxolan-2-yl)octanoate

C19H36O4 — CID 59850531

IUPACmethyl 8-(2-heptyl-1,3-dioxolan-2-yl)octanoate
SMILESCCCCCCCC1(CCCCCCCC(=O)OC)OCCO1
InChIInChI=1S/C19H36O4/c1-3-4-5-8-11-14-19(22-16-17-23-19)15-12-9-6-7-10-13-18(20)21-2/h3-17H2,1-2H3
InChIKeyWYHQZNMDDMLAAO-UHFFFAOYSA-N
MW328.49 g/mol
LogP4.99
Rot. Bonds14

About methyl 8-(2-heptyl-1,3-dioxolan-2-yl)octanoate

methyl 8-(2-heptyl-1,3-dioxolan-2-yl)octanoate (PubChem CID 59850531) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is methyl 8-(2-heptyl-1,3-dioxolan-2-yl)octanoate.

Molecular Properties

Compound Namemethyl 8-(2-heptyl-1,3-dioxolan-2-yl)octanoate
PubChem CID59850531
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Namemethyl 8-(2-heptyl-1,3-dioxolan-2-yl)octanoate
SMILESCCCCCCCC1(CCCCCCCC(=O)OC)OCCO1
InChIInChI=1S/C19H36O4/c1-3-4-5-8-11-14-19(22-16-17-23-19)15-12-9-6-7-10-13-18(20)21-2/h3-17H2,1-2H3
InChIKeyWYHQZNMDDMLAAO-UHFFFAOYSA-N
XLogP4.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.49
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 8-(2-heptyl-1,3-dioxolan-2-yl)octanoate?
The IUPAC name of methyl 8-(2-heptyl-1,3-dioxolan-2-yl)octanoate (CID 59850531) is methyl 8-(2-heptyl-1,3-dioxolan-2-yl)octanoate.
What is the SMILES notation for methyl 8-(2-heptyl-1,3-dioxolan-2-yl)octanoate?
The canonical SMILES for methyl 8-(2-heptyl-1,3-dioxolan-2-yl)octanoate is CCCCCCCC1(CCCCCCCC(=O)OC)OCCO1.
What is the InChIKey of methyl 8-(2-heptyl-1,3-dioxolan-2-yl)octanoate?
The InChIKey is WYHQZNMDDMLAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4/c1-3-4-5-8-11-14-19(22-16-17-23-19)15-12-9-6-7-10-13-18(20)21-2/h3-17H2,1-2H3.
What are the key properties of methyl 8-(2-heptyl-1,3-dioxolan-2-yl)octanoate?
methyl 8-(2-heptyl-1,3-dioxolan-2-yl)octanoate has a molecular weight of 328.49 g/mol, XLogP of 4.99, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(2-heptyl-1,3-dioxolan-2-yl)octanoate is sourced from PubChem (CID 59850531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).