ethyl (2Z)-2-[4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-ylidene]acetate

C19H30O4 — CID 134270897

IUPACethyl (2Z)-2-[4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-ylidene]acetate
SMILESCCOC(=O)/C=C1/CCC2(CO2)C(C(C)(C)OCC=C(C)C)C1
InChIInChI=1S/C19H30O4/c1-6-21-17(20)12-15-7-9-19(13-23-19)16(11-15)18(4,5)22-10-8-14(2)3/h8,12,16H,6-7,9-11,13H2,1-5H3/b15-12-
InChIKeyOHFQLFBDLPMJGT-QINSGFPZSA-N
MW322.45 g/mol
LogP3.81
Rot. Bonds6

About ethyl (2Z)-2-[4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-ylidene]acetate

ethyl (2Z)-2-[4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-ylidene]acetate (PubChem CID 134270897) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is ethyl (2Z)-2-[4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-ylidene]acetate
PubChem CID134270897
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Nameethyl (2Z)-2-[4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-ylidene]acetate
SMILESCCOC(=O)/C=C1/CCC2(CO2)C(C(C)(C)OCC=C(C)C)C1
InChIInChI=1S/C19H30O4/c1-6-21-17(20)12-15-7-9-19(13-23-19)16(11-15)18(4,5)22-10-8-14(2)3/h8,12,16H,6-7,9-11,13H2,1-5H3/b15-12-
InChIKeyOHFQLFBDLPMJGT-QINSGFPZSA-N
XLogP3.81
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-ylidene]acetate (CID 134270897) is ethyl (2Z)-2-[4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-ylidene]acetate is CCOC(=O)/C=C1/CCC2(CO2)C(C(C)(C)OCC=C(C)C)C1.
What is the InChIKey of ethyl (2Z)-2-[4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-ylidene]acetate?
The InChIKey is OHFQLFBDLPMJGT-QINSGFPZSA-N. The full InChI is InChI=1S/C19H30O4/c1-6-21-17(20)12-15-7-9-19(13-23-19)16(11-15)18(4,5)22-10-8-14(2)3/h8,12,16H,6-7,9-11,13H2,1-5H3/b15-12-.
What are the key properties of ethyl (2Z)-2-[4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-ylidene]acetate?
ethyl (2Z)-2-[4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-ylidene]acetate has a molecular weight of 322.45 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-ylidene]acetate is sourced from PubChem (CID 134270897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).