ethyl 2-[5-(1,3-dioxolan-2-yl)pentyl]cyclohexene-1-carboxylate

C17H28O4 — CID 134942632

IUPACethyl 2-[5-(1,3-dioxolan-2-yl)pentyl]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(CCCCCC2OCCO2)CCCC1
InChIInChI=1S/C17H28O4/c1-2-19-17(18)15-10-7-6-9-14(15)8-4-3-5-11-16-20-12-13-21-16/h16H,2-13H2,1H3
InChIKeyUDONPMGSDLKILT-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.74
Rot. Bonds8

About ethyl 2-[5-(1,3-dioxolan-2-yl)pentyl]cyclohexene-1-carboxylate

ethyl 2-[5-(1,3-dioxolan-2-yl)pentyl]cyclohexene-1-carboxylate (PubChem CID 134942632) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is ethyl 2-[5-(1,3-dioxolan-2-yl)pentyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[5-(1,3-dioxolan-2-yl)pentyl]cyclohexene-1-carboxylate
PubChem CID134942632
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Nameethyl 2-[5-(1,3-dioxolan-2-yl)pentyl]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(CCCCCC2OCCO2)CCCC1
InChIInChI=1S/C17H28O4/c1-2-19-17(18)15-10-7-6-9-14(15)8-4-3-5-11-16-20-12-13-21-16/h16H,2-13H2,1H3
InChIKeyUDONPMGSDLKILT-UHFFFAOYSA-N
XLogP3.74
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.74
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

Methyl 11-(2-methoxy-3,4-dimethyl-5-oxofuran-2-yl)undecanoate
CID 21775129
Methyl 9-(2-methoxy-3,4-dimethyl-5-oxofuran-2-yl)nonanoate
CID 21775131
Dibutyl cyclohex-1-ene-1,2-dicarboxylate
CID 289821
Ethyl 7-methyl-1,4-dioxaspiro[4.5]dec-7-ene-8-carboxylate
CID 12523916
Ethyl 2-(methoxymethoxy)cyclohexene-1-carboxylate
CID 131851758
(E)-1,3-dimethoxy-2-[(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)methyl]-3-oxoprop-1-en-1-olate
CID 135047803
1,4-Dioxaspiro[4.5]dec-7-ene-7-carboxylic acid, 8-(2-methoxycarbonylethyl)-, methyl ester
CID 559925
Ethyl 8-methyl-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate
CID 14377556
Methyl 1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 12854654
methyl (E)-11-(1,3-dioxolan-2-yl)undec-10-enoate
CID 12940610
ethyl 7-(2,5-dimethoxy-5-methyl-2H-furan-4-yl)heptanoate
CID 21162767
7-(2-Dimethoxymethyl-5-oxo-1-cyclopenten-1-yl)-heptanoic acid methyl ester
CID 53878484

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(1,3-dioxolan-2-yl)pentyl]cyclohexene-1-carboxylate?
The IUPAC name of ethyl 2-[5-(1,3-dioxolan-2-yl)pentyl]cyclohexene-1-carboxylate (CID 134942632) is ethyl 2-[5-(1,3-dioxolan-2-yl)pentyl]cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 2-[5-(1,3-dioxolan-2-yl)pentyl]cyclohexene-1-carboxylate?
The canonical SMILES for ethyl 2-[5-(1,3-dioxolan-2-yl)pentyl]cyclohexene-1-carboxylate is CCOC(=O)C1=C(CCCCCC2OCCO2)CCCC1.
What is the InChIKey of ethyl 2-[5-(1,3-dioxolan-2-yl)pentyl]cyclohexene-1-carboxylate?
The InChIKey is UDONPMGSDLKILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-2-19-17(18)15-10-7-6-9-14(15)8-4-3-5-11-16-20-12-13-21-16/h16H,2-13H2,1H3.
What are the key properties of ethyl 2-[5-(1,3-dioxolan-2-yl)pentyl]cyclohexene-1-carboxylate?
ethyl 2-[5-(1,3-dioxolan-2-yl)pentyl]cyclohexene-1-carboxylate has a molecular weight of 296.41 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(1,3-dioxolan-2-yl)pentyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 134942632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).