(4E)-2-butoxy-7,9-dideuterio-4-(1-deuterio-2,2-dimethylpropylidene)-1-oxaspiro[4.5]decane

C18H32O2 — CID 11173624

IUPAC(4E)-2-butoxy-7,9-dideuterio-4-(1-deuterio-2,2-dimethylpropylidene)-1-oxaspiro[4.5]decane
SMILES[2H]/C(=C1/CC(OCCCC)OC12CC([2H])CC([2H])C2)C(C)(C)C
InChIInChI=1S/C18H32O2/c1-5-6-12-19-16-13-15(14-17(2,3)4)18(20-16)10-8-7-9-11-18/h14,16H,5-13H2,1-4H3/b15-14+/i8D,9D,14D
InChIKeyXGUOMMHGCYFGEN-PMKQPZSQSA-N
MW283.47 g/mol
LogP5.22
Rot. Bonds4

About (4E)-2-butoxy-7,9-dideuterio-4-(1-deuterio-2,2-dimethylpropylidene)-1-oxaspiro[4.5]decane

(4E)-2-butoxy-7,9-dideuterio-4-(1-deuterio-2,2-dimethylpropylidene)-1-oxaspiro[4.5]decane (PubChem CID 11173624) has the molecular formula C18H32O2 and a molecular weight of 283.47 g/mol. Its IUPAC name is (4E)-2-butoxy-7,9-dideuterio-4-(1-deuterio-2,2-dimethylpropylidene)-1-oxaspiro[4.5]decane.

Molecular Properties

Compound Name(4E)-2-butoxy-7,9-dideuterio-4-(1-deuterio-2,2-dimethylpropylidene)-1-oxaspiro[4.5]decane
PubChem CID11173624
Molecular FormulaC18H32O2
Molecular Weight283.47 g/mol
Exact Mass283.26
IUPAC Name(4E)-2-butoxy-7,9-dideuterio-4-(1-deuterio-2,2-dimethylpropylidene)-1-oxaspiro[4.5]decane
SMILES[2H]/C(=C1/CC(OCCCC)OC12CC([2H])CC([2H])C2)C(C)(C)C
InChIInChI=1S/C18H32O2/c1-5-6-12-19-16-13-15(14-17(2,3)4)18(20-16)10-8-7-9-11-18/h14,16H,5-13H2,1-4H3/b15-14+/i8D,9D,14D
InChIKeyXGUOMMHGCYFGEN-PMKQPZSQSA-N
XLogP5.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.47
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4E)-2-butoxy-7,9-dideuterio-4-(1-deuterio-2,2-dimethylpropylidene)-1-oxaspiro[4.5]decane with MolForge

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Related Compounds

(1R,3R,3aE,6E,10R,10aR)-1,3-dimethoxy-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan
CID 162864721
(1R,3R,3aE,6E,10R,10aR)-1,3-dimethoxy-7-methyl-10-[(2S)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan
CID 162864722
1,3-dimethoxy-7-methyl-9-(6-methylhept-5-en-2-yl)-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan
CID 162914922
(1R,3R,3aE,6E,9R,10aR)-1,3-dimethoxy-7-methyl-9-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan
CID 162914923
(2R,3aS,6Z,10Z,11aR)-2-[[(2R,3aS,6Z,10Z,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-yl]oxy]-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan
CID 162961955
(2R,3R)-3-(6-methylhepta-1,5-dien-2-yl)-5-[(2-methylpropan-2-yl)oxy]-2-(2-methylprop-2-enyl)oxolane
CID 50905554
(8S)-7,9-dioxadispiro[5.1.58.26]pentadec-12-ene
CID 134858820
(2S)-5-methoxy-2-methyl-3,4-dimethylidene-2-(4-methylpent-3-enyl)oxolane
CID 101986646
(1R,3aE,6E,10R,10aR)-1,3-dimethoxy-7-methyl-10-[(2S)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan
CID 162864723
1,3-dimethoxy-7-methyl-10-(6-methylhept-5-en-2-yl)-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan
CID 74000116
1-Methoxy-2,6,6-trimethyl-8-oxabicyclo[3.2.1]oct-2-ene
CID 150581000
3-Butyl-1-methoxy-1,3,3a,4,5,6-hexahydro-2-benzofuran
CID 163708833

Frequently Asked Questions

What is the IUPAC name of (4E)-2-butoxy-7,9-dideuterio-4-(1-deuterio-2,2-dimethylpropylidene)-1-oxaspiro[4.5]decane?
The IUPAC name of (4E)-2-butoxy-7,9-dideuterio-4-(1-deuterio-2,2-dimethylpropylidene)-1-oxaspiro[4.5]decane (CID 11173624) is (4E)-2-butoxy-7,9-dideuterio-4-(1-deuterio-2,2-dimethylpropylidene)-1-oxaspiro[4.5]decane.
What is the SMILES notation for (4E)-2-butoxy-7,9-dideuterio-4-(1-deuterio-2,2-dimethylpropylidene)-1-oxaspiro[4.5]decane?
The canonical SMILES for (4E)-2-butoxy-7,9-dideuterio-4-(1-deuterio-2,2-dimethylpropylidene)-1-oxaspiro[4.5]decane is [2H]/C(=C1/CC(OCCCC)OC12CC([2H])CC([2H])C2)C(C)(C)C.
What is the InChIKey of (4E)-2-butoxy-7,9-dideuterio-4-(1-deuterio-2,2-dimethylpropylidene)-1-oxaspiro[4.5]decane?
The InChIKey is XGUOMMHGCYFGEN-PMKQPZSQSA-N. The full InChI is InChI=1S/C18H32O2/c1-5-6-12-19-16-13-15(14-17(2,3)4)18(20-16)10-8-7-9-11-18/h14,16H,5-13H2,1-4H3/b15-14+/i8D,9D,14D.
What are the key properties of (4E)-2-butoxy-7,9-dideuterio-4-(1-deuterio-2,2-dimethylpropylidene)-1-oxaspiro[4.5]decane?
(4E)-2-butoxy-7,9-dideuterio-4-(1-deuterio-2,2-dimethylpropylidene)-1-oxaspiro[4.5]decane has a molecular weight of 283.47 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-butoxy-7,9-dideuterio-4-(1-deuterio-2,2-dimethylpropylidene)-1-oxaspiro[4.5]decane is sourced from PubChem (CID 11173624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).