butyl 2-octyl-1,3-dioxolane-4-carboxylate

C16H30O4 — CID 157155463

IUPACbutyl 2-octyl-1,3-dioxolane-4-carboxylate
SMILESCCCCCCCCC1OCC(C(=O)OCCCC)O1
InChIInChI=1S/C16H30O4/c1-3-5-7-8-9-10-11-15-19-13-14(20-15)16(17)18-12-6-4-2/h14-15H,3-13H2,1-2H3
InChIKeyALTGDBGUWVUPCG-UHFFFAOYSA-N
MW286.41 g/mol
LogP3.82
Rot. Bonds11

About butyl 2-octyl-1,3-dioxolane-4-carboxylate

butyl 2-octyl-1,3-dioxolane-4-carboxylate (PubChem CID 157155463) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is butyl 2-octyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namebutyl 2-octyl-1,3-dioxolane-4-carboxylate
PubChem CID157155463
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Namebutyl 2-octyl-1,3-dioxolane-4-carboxylate
SMILESCCCCCCCCC1OCC(C(=O)OCCCC)O1
InChIInChI=1S/C16H30O4/c1-3-5-7-8-9-10-11-15-19-13-14(20-15)16(17)18-12-6-4-2/h14-15H,3-13H2,1-2H3
InChIKeyALTGDBGUWVUPCG-UHFFFAOYSA-N
XLogP3.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.82
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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Related Compounds

Dibutyl 2-hexyl-1,3-dioxolane-4,5-dicarboxylate
CID 244625
2-Octyloxycarbonyloxy-propionic acid butyl ester
CID 222216
dimethyl (4R,5R)-2-nonyl-1,3-dioxolane-4,5-dicarboxylate
CID 14992896
2-(Dodecyloxy-carbonyloxy) propionic acid tetrahydrofurfuryl ester
CID 129658090
2-Decyloxycarbonyloxy-propionic acid tetrahydrofurfuryl ester
CID 129658616
2-Octyloxycarbonyloxy-propionic acid tetrahydrofurfuryl ester
CID 129658957
Butyl[1-(octyloxy-carbonyl)ethyl]-carbonate
CID 129659857
L-Tartaric acid, 2,3-O-nonylidene-, dimethyl ester
CID 604890
L-Tartaric acid, 2,3-O-octylidene-, dimethyl ester
CID 604893
L-Tartaric acid, 2,3-O-heptylidene-, dimethyl ester
CID 604911
1-[(2-Oxo-1,3-dioxolan-4-YL)methoxy]hexadecyl acetate
CID 12401079
1,3-Dioxolane-4-methanol, 2-pentadecyl-, acetate, cis-
CID 22216919

Frequently Asked Questions

What is the IUPAC name of butyl 2-octyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of butyl 2-octyl-1,3-dioxolane-4-carboxylate (CID 157155463) is butyl 2-octyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for butyl 2-octyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for butyl 2-octyl-1,3-dioxolane-4-carboxylate is CCCCCCCCC1OCC(C(=O)OCCCC)O1.
What is the InChIKey of butyl 2-octyl-1,3-dioxolane-4-carboxylate?
The InChIKey is ALTGDBGUWVUPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4/c1-3-5-7-8-9-10-11-15-19-13-14(20-15)16(17)18-12-6-4-2/h14-15H,3-13H2,1-2H3.
What are the key properties of butyl 2-octyl-1,3-dioxolane-4-carboxylate?
butyl 2-octyl-1,3-dioxolane-4-carboxylate has a molecular weight of 286.41 g/mol, XLogP of 3.82, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-octyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 157155463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).