ethyl 6-(1,3-dioxolan-2-yl)hexanoate

C11H20O4 — CID 12956804

IUPACethyl 6-(1,3-dioxolan-2-yl)hexanoate
SMILESCCOC(=O)CCCCCC1OCCO1
InChIInChI=1S/C11H20O4/c1-2-13-10(12)6-4-3-5-7-11-14-8-9-15-11/h11H,2-9H2,1H3
InChIKeyGHFISPQVSCFWOD-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.87
Rot. Bonds7

About ethyl 6-(1,3-dioxolan-2-yl)hexanoate

ethyl 6-(1,3-dioxolan-2-yl)hexanoate (PubChem CID 12956804) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is ethyl 6-(1,3-dioxolan-2-yl)hexanoate.

Molecular Properties

Compound Nameethyl 6-(1,3-dioxolan-2-yl)hexanoate
PubChem CID12956804
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Nameethyl 6-(1,3-dioxolan-2-yl)hexanoate
SMILESCCOC(=O)CCCCCC1OCCO1
InChIInChI=1S/C11H20O4/c1-2-13-10(12)6-4-3-5-7-11-14-8-9-15-11/h11H,2-9H2,1H3
InChIKeyGHFISPQVSCFWOD-UHFFFAOYSA-N
XLogP1.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.87
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

6-(1,3-Dioxolan-2-yl)hexanoic acid
CID 70069321
Methyl 9,9-dimethoxynonanoate
CID 95957
Methyl oleate ozonide
CID 171442
1,2-Isopropylidene-3-decanoylglycerol
CID 171586
Methyl 12,12-dimethoxydodecanoate
CID 554421
Methyl 8,8-dimethoxyoctanoate
CID 554817
Ethyl 9,9-diethoxynonanoate
CID 568557
Ethyl 8-(2,2-dimethyl-5-octyl-1,3-dioxolan-4-yl)octanoate
CID 53321944
Ethyl 9,9-dimethoxynonanoate
CID 129727304
Decanoic acid, (2,2-dimethyl-1,3-dioxolan-4-yl)methyl ester
CID 623166
8-(1,3-Dioxolan-2-yl)octanal
CID 13164764
1,3-Dioxolane-2,2-dipropanoic acid, diethyl ester
CID 285696

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(1,3-dioxolan-2-yl)hexanoate?
The IUPAC name of ethyl 6-(1,3-dioxolan-2-yl)hexanoate (CID 12956804) is ethyl 6-(1,3-dioxolan-2-yl)hexanoate.
What is the SMILES notation for ethyl 6-(1,3-dioxolan-2-yl)hexanoate?
The canonical SMILES for ethyl 6-(1,3-dioxolan-2-yl)hexanoate is CCOC(=O)CCCCCC1OCCO1.
What is the InChIKey of ethyl 6-(1,3-dioxolan-2-yl)hexanoate?
The InChIKey is GHFISPQVSCFWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-2-13-10(12)6-4-3-5-7-11-14-8-9-15-11/h11H,2-9H2,1H3.
What are the key properties of ethyl 6-(1,3-dioxolan-2-yl)hexanoate?
ethyl 6-(1,3-dioxolan-2-yl)hexanoate has a molecular weight of 216.28 g/mol, XLogP of 1.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(1,3-dioxolan-2-yl)hexanoate is sourced from PubChem (CID 12956804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).