methyl (E)-4-(1,4,8-trioxaspiro[4.5]decan-6-yl)but-2-enoate

C12H18O5 — CID 86668659

IUPACmethyl (E)-4-(1,4,8-trioxaspiro[4.5]decan-6-yl)but-2-enoate
SMILESCOC(=O)/C=C/CC1COCCC12OCCO2
InChIInChI=1S/C12H18O5/c1-14-11(13)4-2-3-10-9-15-6-5-12(10)16-7-8-17-12/h2,4,10H,3,5-9H2,1H3/b4-2+
InChIKeyXTVXRRHQLQUWHA-DUXPYHPUSA-N
MW242.27 g/mol
LogP0.89
Rot. Bonds3

About methyl (E)-4-(1,4,8-trioxaspiro[4.5]decan-6-yl)but-2-enoate

methyl (E)-4-(1,4,8-trioxaspiro[4.5]decan-6-yl)but-2-enoate (PubChem CID 86668659) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is methyl (E)-4-(1,4,8-trioxaspiro[4.5]decan-6-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(1,4,8-trioxaspiro[4.5]decan-6-yl)but-2-enoate
PubChem CID86668659
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namemethyl (E)-4-(1,4,8-trioxaspiro[4.5]decan-6-yl)but-2-enoate
SMILESCOC(=O)/C=C/CC1COCCC12OCCO2
InChIInChI=1S/C12H18O5/c1-14-11(13)4-2-3-10-9-15-6-5-12(10)16-7-8-17-12/h2,4,10H,3,5-9H2,1H3/b4-2+
InChIKeyXTVXRRHQLQUWHA-DUXPYHPUSA-N
XLogP0.89
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Acetic acid, 2-(1,4-dioxaspiro(4.5)dec-8-ylidene)-, ethyl ester
CID 373318
[(E)-5-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-enyl] acetate
CID 11253868
[(E)-3-(1,4-dioxaspiro[4.5]decan-6-yl)prop-2-enyl] acetate
CID 11447820
ethyl (E,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-2-enoate
CID 12164129
ethyl (E,4S)-6-(1,3-dioxolan-2-yl)-4-methylhex-2-enoate
CID 24822224
ethyl (E,6R)-7-(1,3-dioxolan-2-yl)-2,6-dimethylhept-2-enoate
CID 60203757
ethyl (E)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-2-enoate
CID 101549962
Ethyl (2e,5s)-6-[(4r)-2,2-dimethyl-1,3-dioxan-4-yl]-5-methylhex-2-enoate
CID 129758290
Ethyl 3-methyl-6-(1,1-ethylenedioxyethyl)-2,4,9-decatrienoate
CID 129804585
(2R)-2-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2H-furan-5-one
CID 134989172
tert-butyl (E)-6-(2-ethyl-1,3-dioxolan-2-yl)hex-2-enoate
CID 135038680
ethyl (E,5S,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxyhept-2-enoate
CID 162397867

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(1,4,8-trioxaspiro[4.5]decan-6-yl)but-2-enoate?
The IUPAC name of methyl (E)-4-(1,4,8-trioxaspiro[4.5]decan-6-yl)but-2-enoate (CID 86668659) is methyl (E)-4-(1,4,8-trioxaspiro[4.5]decan-6-yl)but-2-enoate.
What is the SMILES notation for methyl (E)-4-(1,4,8-trioxaspiro[4.5]decan-6-yl)but-2-enoate?
The canonical SMILES for methyl (E)-4-(1,4,8-trioxaspiro[4.5]decan-6-yl)but-2-enoate is COC(=O)/C=C/CC1COCCC12OCCO2.
What is the InChIKey of methyl (E)-4-(1,4,8-trioxaspiro[4.5]decan-6-yl)but-2-enoate?
The InChIKey is XTVXRRHQLQUWHA-DUXPYHPUSA-N. The full InChI is InChI=1S/C12H18O5/c1-14-11(13)4-2-3-10-9-15-6-5-12(10)16-7-8-17-12/h2,4,10H,3,5-9H2,1H3/b4-2+.
What are the key properties of methyl (E)-4-(1,4,8-trioxaspiro[4.5]decan-6-yl)but-2-enoate?
methyl (E)-4-(1,4,8-trioxaspiro[4.5]decan-6-yl)but-2-enoate has a molecular weight of 242.27 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(1,4,8-trioxaspiro[4.5]decan-6-yl)but-2-enoate is sourced from PubChem (CID 86668659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).