(4Z)-2-ethoxy-4-heptylidene-1-oxaspiro[4.5]decane

C18H32O2 — CID 101090100

IUPAC(4Z)-2-ethoxy-4-heptylidene-1-oxaspiro[4.5]decane
SMILESCCCCCC/C=C1/CC(OCC)OC12CCCCC2
InChIInChI=1S/C18H32O2/c1-3-5-6-7-9-12-16-15-17(19-4-2)20-18(16)13-10-8-11-14-18/h12,17H,3-11,13-15H2,1-2H3/b16-12-
InChIKeyKOHMEJPHBBGNFS-VBKFSLOCSA-N
MW280.45 g/mol
LogP5.37
Rot. Bonds7

About (4Z)-2-ethoxy-4-heptylidene-1-oxaspiro[4.5]decane

(4Z)-2-ethoxy-4-heptylidene-1-oxaspiro[4.5]decane (PubChem CID 101090100) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is (4Z)-2-ethoxy-4-heptylidene-1-oxaspiro[4.5]decane.

Molecular Properties

Compound Name(4Z)-2-ethoxy-4-heptylidene-1-oxaspiro[4.5]decane
PubChem CID101090100
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name(4Z)-2-ethoxy-4-heptylidene-1-oxaspiro[4.5]decane
SMILESCCCCCC/C=C1/CC(OCC)OC12CCCCC2
InChIInChI=1S/C18H32O2/c1-3-5-6-7-9-12-16-15-17(19-4-2)20-18(16)13-10-8-11-14-18/h12,17H,3-11,13-15H2,1-2H3/b16-12-
InChIKeyKOHMEJPHBBGNFS-VBKFSLOCSA-N
XLogP5.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 55.37
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'}

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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
(3aR,7aR)-7a-[(E)-but-2-en-2-yl]-2-methyl-4,5,6,7-tetrahydro-3aH-1,3-benzodioxole
CID 13834682
(3aR,7aR)-7a-[(Z)-but-2-en-2-yl]-2-methyl-4,5,6,7-tetrahydro-3aH-1,3-benzodioxole
CID 13834684
(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-[1-(3,7-Dimethylocta-1,6-dien-3-yloxy)ethoxy]octadecane
CID 21338174

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-ethoxy-4-heptylidene-1-oxaspiro[4.5]decane?
The IUPAC name of (4Z)-2-ethoxy-4-heptylidene-1-oxaspiro[4.5]decane (CID 101090100) is (4Z)-2-ethoxy-4-heptylidene-1-oxaspiro[4.5]decane.
What is the SMILES notation for (4Z)-2-ethoxy-4-heptylidene-1-oxaspiro[4.5]decane?
The canonical SMILES for (4Z)-2-ethoxy-4-heptylidene-1-oxaspiro[4.5]decane is CCCCCC/C=C1/CC(OCC)OC12CCCCC2.
What is the InChIKey of (4Z)-2-ethoxy-4-heptylidene-1-oxaspiro[4.5]decane?
The InChIKey is KOHMEJPHBBGNFS-VBKFSLOCSA-N. The full InChI is InChI=1S/C18H32O2/c1-3-5-6-7-9-12-16-15-17(19-4-2)20-18(16)13-10-8-11-14-18/h12,17H,3-11,13-15H2,1-2H3/b16-12-.
What are the key properties of (4Z)-2-ethoxy-4-heptylidene-1-oxaspiro[4.5]decane?
(4Z)-2-ethoxy-4-heptylidene-1-oxaspiro[4.5]decane has a molecular weight of 280.45 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-ethoxy-4-heptylidene-1-oxaspiro[4.5]decane is sourced from PubChem (CID 101090100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).