methyl 7-(8-chloro-7-oxo-1,4-dioxaspiro[4.4]non-8-en-9-yl)heptanoate

C15H21ClO5 — CID 15434635

IUPACmethyl 7-(8-chloro-7-oxo-1,4-dioxaspiro[4.4]non-8-en-9-yl)heptanoate
SMILESCOC(=O)CCCCCCC1=C(Cl)C(=O)CC12OCCO2
InChIInChI=1S/C15H21ClO5/c1-19-13(18)7-5-3-2-4-6-11-14(16)12(17)10-15(11)20-8-9-21-15/h2-10H2,1H3
InChIKeyCXMSOJFRAKILMC-UHFFFAOYSA-N
MW316.78 g/mol
LogP2.71
Rot. Bonds7

About methyl 7-(8-chloro-7-oxo-1,4-dioxaspiro[4.4]non-8-en-9-yl)heptanoate

methyl 7-(8-chloro-7-oxo-1,4-dioxaspiro[4.4]non-8-en-9-yl)heptanoate (PubChem CID 15434635) has the molecular formula C15H21ClO5 and a molecular weight of 316.78 g/mol. Its IUPAC name is methyl 7-(8-chloro-7-oxo-1,4-dioxaspiro[4.4]non-8-en-9-yl)heptanoate.

Molecular Properties

Compound Namemethyl 7-(8-chloro-7-oxo-1,4-dioxaspiro[4.4]non-8-en-9-yl)heptanoate
PubChem CID15434635
Molecular FormulaC15H21ClO5
Molecular Weight316.78 g/mol
Exact Mass316.11
IUPAC Namemethyl 7-(8-chloro-7-oxo-1,4-dioxaspiro[4.4]non-8-en-9-yl)heptanoate
SMILESCOC(=O)CCCCCCC1=C(Cl)C(=O)CC12OCCO2
InChIInChI=1S/C15H21ClO5/c1-19-13(18)7-5-3-2-4-6-11-14(16)12(17)10-15(11)20-8-9-21-15/h2-10H2,1H3
InChIKeyCXMSOJFRAKILMC-UHFFFAOYSA-N
XLogP2.71
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.78
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Diethyl 2-(2-chloro-5,5-ethylendioxy-3-oxocyclo-pent-1-en-1-yl)malonate
CID 15416320
Zaxhfmvingzzqx-uhfffaoysa-
CID 11150365
Ethyl 7-methyl-1,4-dioxaspiro[4.5]dec-6-ene-6-carboxylate
CID 10561209
Methyl 6-(1,4-dioxaspiro[4.4]non-8-en-9-yl)-6-oxohexanoate
CID 12051009
Methyl 7-(1,4-dioxaspiro[4.4]non-8-en-9-yl)-7-oxoheptanoate
CID 14427990
8-Chloro-9-[7-(oxan-2-yloxy)heptyl]-1,4-dioxaspiro[4.4]non-8-en-7-one
CID 21604623

Frequently Asked Questions

What is the IUPAC name of methyl 7-(8-chloro-7-oxo-1,4-dioxaspiro[4.4]non-8-en-9-yl)heptanoate?
The IUPAC name of methyl 7-(8-chloro-7-oxo-1,4-dioxaspiro[4.4]non-8-en-9-yl)heptanoate (CID 15434635) is methyl 7-(8-chloro-7-oxo-1,4-dioxaspiro[4.4]non-8-en-9-yl)heptanoate.
What is the SMILES notation for methyl 7-(8-chloro-7-oxo-1,4-dioxaspiro[4.4]non-8-en-9-yl)heptanoate?
The canonical SMILES for methyl 7-(8-chloro-7-oxo-1,4-dioxaspiro[4.4]non-8-en-9-yl)heptanoate is COC(=O)CCCCCCC1=C(Cl)C(=O)CC12OCCO2.
What is the InChIKey of methyl 7-(8-chloro-7-oxo-1,4-dioxaspiro[4.4]non-8-en-9-yl)heptanoate?
The InChIKey is CXMSOJFRAKILMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO5/c1-19-13(18)7-5-3-2-4-6-11-14(16)12(17)10-15(11)20-8-9-21-15/h2-10H2,1H3.
What are the key properties of methyl 7-(8-chloro-7-oxo-1,4-dioxaspiro[4.4]non-8-en-9-yl)heptanoate?
methyl 7-(8-chloro-7-oxo-1,4-dioxaspiro[4.4]non-8-en-9-yl)heptanoate has a molecular weight of 316.78 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(8-chloro-7-oxo-1,4-dioxaspiro[4.4]non-8-en-9-yl)heptanoate is sourced from PubChem (CID 15434635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).