(2-heptan-3-yl-1,3-dioxolan-4-yl)methyl dodecanoate

C23H44O4 — CID 11971426

IUPAC(2-heptan-3-yl-1,3-dioxolan-4-yl)methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC1COC(C(CC)CCCC)O1
InChIInChI=1S/C23H44O4/c1-4-7-9-10-11-12-13-14-15-17-22(24)25-18-21-19-26-23(27-21)20(6-3)16-8-5-2/h20-21,23H,4-19H2,1-3H3
InChIKeyHGCKVGIEMOPPFY-UHFFFAOYSA-N
MW384.60 g/mol
LogP6.41
Rot. Bonds17

About (2-heptan-3-yl-1,3-dioxolan-4-yl)methyl dodecanoate

(2-heptan-3-yl-1,3-dioxolan-4-yl)methyl dodecanoate (PubChem CID 11971426) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is (2-heptan-3-yl-1,3-dioxolan-4-yl)methyl dodecanoate.

Molecular Properties

Compound Name(2-heptan-3-yl-1,3-dioxolan-4-yl)methyl dodecanoate
PubChem CID11971426
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Name(2-heptan-3-yl-1,3-dioxolan-4-yl)methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC1COC(C(CC)CCCC)O1
InChIInChI=1S/C23H44O4/c1-4-7-9-10-11-12-13-14-15-17-22(24)25-18-21-19-26-23(27-21)20(6-3)16-8-5-2/h20-21,23H,4-19H2,1-3H3
InChIKeyHGCKVGIEMOPPFY-UHFFFAOYSA-N
XLogP6.41
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 56.41
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 (2-heptan-3-yl-1,3-dioxolan-4-yl)methyl dodecanoate?
The IUPAC name of (2-heptan-3-yl-1,3-dioxolan-4-yl)methyl dodecanoate (CID 11971426) is (2-heptan-3-yl-1,3-dioxolan-4-yl)methyl dodecanoate.
What is the SMILES notation for (2-heptan-3-yl-1,3-dioxolan-4-yl)methyl dodecanoate?
The canonical SMILES for (2-heptan-3-yl-1,3-dioxolan-4-yl)methyl dodecanoate is CCCCCCCCCCCC(=O)OCC1COC(C(CC)CCCC)O1.
What is the InChIKey of (2-heptan-3-yl-1,3-dioxolan-4-yl)methyl dodecanoate?
The InChIKey is HGCKVGIEMOPPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O4/c1-4-7-9-10-11-12-13-14-15-17-22(24)25-18-21-19-26-23(27-21)20(6-3)16-8-5-2/h20-21,23H,4-19H2,1-3H3.
What are the key properties of (2-heptan-3-yl-1,3-dioxolan-4-yl)methyl dodecanoate?
(2-heptan-3-yl-1,3-dioxolan-4-yl)methyl dodecanoate has a molecular weight of 384.60 g/mol, XLogP of 6.41, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-heptan-3-yl-1,3-dioxolan-4-yl)methyl dodecanoate is sourced from PubChem (CID 11971426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).