ethane;methyl 6-pent-4-enoxy-1,4-dioxaspiro[4.5]decane-6-carboxylate

C17H30O5 — CID 178106604

IUPACethane;methyl 6-pent-4-enoxy-1,4-dioxaspiro[4.5]decane-6-carboxylate
SMILESC=CCCCOC1(C(=O)OC)CCCCC12OCCO2.CC
InChIInChI=1S/C15H24O5.C2H6/c1-3-4-7-10-18-14(13(16)17-2)8-5-6-9-15(14)19-11-12-20-15;1-2/h3H,1,4-12H2,2H3;1-2H3
InChIKeyCXUNSLYQINVGNA-UHFFFAOYSA-N
MW314.42 g/mol
LogP3.22
Rot. Bonds6

About ethane;methyl 6-pent-4-enoxy-1,4-dioxaspiro[4.5]decane-6-carboxylate

ethane;methyl 6-pent-4-enoxy-1,4-dioxaspiro[4.5]decane-6-carboxylate (PubChem CID 178106604) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is ethane;methyl 6-pent-4-enoxy-1,4-dioxaspiro[4.5]decane-6-carboxylate.

Molecular Properties

Compound Nameethane;methyl 6-pent-4-enoxy-1,4-dioxaspiro[4.5]decane-6-carboxylate
PubChem CID178106604
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Nameethane;methyl 6-pent-4-enoxy-1,4-dioxaspiro[4.5]decane-6-carboxylate
SMILESC=CCCCOC1(C(=O)OC)CCCCC12OCCO2.CC
InChIInChI=1S/C15H24O5.C2H6/c1-3-4-7-10-18-14(13(16)17-2)8-5-6-9-15(14)19-11-12-20-15;1-2/h3H,1,4-12H2,2H3;1-2H3
InChIKeyCXUNSLYQINVGNA-UHFFFAOYSA-N
XLogP3.22
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 6-prop-2-enyl-1,4-dioxaspiro[4.5]decane-6-carboxylate
CID 10858014
methyl (4S,5R)-4-allyl-5-((S)-sec-butyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11010584
Ethyl (R)-6-Allyl-1,4-dioxaspiro[4.5]decane-6-carboxylate
CID 168850829
Ethyl 1,4-dioxaspiro[4.5]decane-6-carboxylate;prop-1-ene
CID 171648820
propan-2-yl (6R)-6-prop-2-enyl-1,4-dioxaspiro[4.5]decane-6-carboxylate
CID 178105165
methyl (6R)-6-prop-2-enyl-1,4-dioxaspiro[4.5]decane-6-carboxylate
CID 178106277
Methyl 1,4-dioxaspiro[4.5]decane-6-carboxylate;prop-1-ene
CID 178106465
Methyl 6-pent-4-enoxy-1,4-dioxaspiro[4.5]decane-6-carboxylate
CID 178106605
ethyl (6S)-6-allyl-1,4-dioxaspiro[4.5]decane-6-carboxylate
CID 10400072

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 6-pent-4-enoxy-1,4-dioxaspiro[4.5]decane-6-carboxylate?
The IUPAC name of ethane;methyl 6-pent-4-enoxy-1,4-dioxaspiro[4.5]decane-6-carboxylate (CID 178106604) is ethane;methyl 6-pent-4-enoxy-1,4-dioxaspiro[4.5]decane-6-carboxylate.
What is the SMILES notation for ethane;methyl 6-pent-4-enoxy-1,4-dioxaspiro[4.5]decane-6-carboxylate?
The canonical SMILES for ethane;methyl 6-pent-4-enoxy-1,4-dioxaspiro[4.5]decane-6-carboxylate is C=CCCCOC1(C(=O)OC)CCCCC12OCCO2.CC.
What is the InChIKey of ethane;methyl 6-pent-4-enoxy-1,4-dioxaspiro[4.5]decane-6-carboxylate?
The InChIKey is CXUNSLYQINVGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O5.C2H6/c1-3-4-7-10-18-14(13(16)17-2)8-5-6-9-15(14)19-11-12-20-15;1-2/h3H,1,4-12H2,2H3;1-2H3.
What are the key properties of ethane;methyl 6-pent-4-enoxy-1,4-dioxaspiro[4.5]decane-6-carboxylate?
ethane;methyl 6-pent-4-enoxy-1,4-dioxaspiro[4.5]decane-6-carboxylate has a molecular weight of 314.42 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 6-pent-4-enoxy-1,4-dioxaspiro[4.5]decane-6-carboxylate is sourced from PubChem (CID 178106604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).