ethane;2-ethyl-4-[(Z)-5-[(2-ethyl-2-methyl-1,3-dioxolan-4-yl)methoxy]-5-methylhept-3-en-2-yl]-2-methyl-1,3-dioxolane

C23H44O5 — CID 143902439

IUPACethane;2-ethyl-4-[(Z)-5-[(2-ethyl-2-methyl-1,3-dioxolan-4-yl)methoxy]-5-methylhept-3-en-2-yl]-2-methyl-1,3-dioxolane
SMILESCC.CCC(C)(/C=C\C(C)C1COC(C)(CC)O1)OCC1COC(C)(CC)O1
InChIInChI=1S/C21H38O5.C2H6/c1-8-19(5,22-13-17-14-23-20(6,9-2)25-17)12-11-16(4)18-15-24-21(7,10-3)26-18;1-2/h11-12,16-18H,8-10,13-15H2,1-7H3;1-2H3/b12-11-;
InChIKeyAIYPKZWXCOKQMT-AFEZEDKISA-N
MW400.60 g/mol
LogP5.47
Rot. Bonds9

About ethane;2-ethyl-4-[(Z)-5-[(2-ethyl-2-methyl-1,3-dioxolan-4-yl)methoxy]-5-methylhept-3-en-2-yl]-2-methyl-1,3-dioxolane

ethane;2-ethyl-4-[(Z)-5-[(2-ethyl-2-methyl-1,3-dioxolan-4-yl)methoxy]-5-methylhept-3-en-2-yl]-2-methyl-1,3-dioxolane (PubChem CID 143902439) has the molecular formula C23H44O5 and a molecular weight of 400.60 g/mol. Its IUPAC name is ethane;2-ethyl-4-[(Z)-5-[(2-ethyl-2-methyl-1,3-dioxolan-4-yl)methoxy]-5-methylhept-3-en-2-yl]-2-methyl-1,3-dioxolane.

Molecular Properties

Compound Nameethane;2-ethyl-4-[(Z)-5-[(2-ethyl-2-methyl-1,3-dioxolan-4-yl)methoxy]-5-methylhept-3-en-2-yl]-2-methyl-1,3-dioxolane
PubChem CID143902439
Molecular FormulaC23H44O5
Molecular Weight400.60 g/mol
Exact Mass400.32
IUPAC Nameethane;2-ethyl-4-[(Z)-5-[(2-ethyl-2-methyl-1,3-dioxolan-4-yl)methoxy]-5-methylhept-3-en-2-yl]-2-methyl-1,3-dioxolane
SMILESCC.CCC(C)(/C=C\C(C)C1COC(C)(CC)O1)OCC1COC(C)(CC)O1
InChIInChI=1S/C21H38O5.C2H6/c1-8-19(5,22-13-17-14-23-20(6,9-2)25-17)12-11-16(4)18-15-24-21(7,10-3)26-18;1-2/h11-12,16-18H,8-10,13-15H2,1-7H3;1-2H3/b12-11-;
InChIKeyAIYPKZWXCOKQMT-AFEZEDKISA-N
XLogP5.47
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.60
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethane;2-ethyl-4-[(Z)-5-[(2-ethyl-2-methyl-1,3-dioxolan-4-yl)methoxy]-5-methylhept-3-en-2-yl]-2-methyl-1,3-dioxolane with MolForge

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Related Compounds

(s)-4-[(z)-2-((s)-2,2-Dimethyl-1,3-dioxolan-4-yl)-vinyl]-2,2,4-trimethyl-1,3-dioxolane
CID 154585823
[5-[2-(2,2-Diethyl-1,3-dioxolan-4-yl)ethenyl]-2,2-diethyl-1,3-dioxolan-4-yl]methyl acetate
CID 58940308
(4S,5S)-4-ethyl-5-[(Z,4S)-1-methoxy-4,5-dimethylhex-2-enyl]-2,2-dimethyl-1,3-dioxolane
CID 70845211
4-[2-(2,2-Diethyl-1,3-dioxolan-4-yl)ethenyl]-2,2-diethyl-5-methyl-1,3-dioxolane
CID 71207019
(3aS,6aR)-2,2-diethyl-4-methyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole
CID 89083245
(2E,5E)-4-ethyl-4-[1-[(2E,5E)-4-ethylhepta-2,5-dien-4-yl]oxy-1,2-dipropoxybutoxy]hepta-2,5-diene
CID 140187808
2-cyclopropyl-2,4-dimethyl-1,3-dioxolane;ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-methyl-1,3-dioxolane
CID 144842737
4-[[(E)-2,6-dimethyl-6-[(2-oxo-1,3-dioxolan-4-yl)methoxy]hept-4-en-2-yl]oxymethyl]-1,3-dioxolan-2-one
CID 145553202
2-Ethyl-4-(methoxymethyl)-2,4-dimethyl-5-prop-1-enyl-1,3-dioxolane
CID 151958126
2-(2,5-diethyl-2H-furan-5-yl)-1,3-dioxolane
CID 155236014
tert-butyl [(5R)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-propan-2-yl-4-oxaspiro[2.4]hept-6-en-5-yl] carbonate
CID 163691557
2-[(E)-2-[(4R,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolan-4-yl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 176202263

Frequently Asked Questions

What is the IUPAC name of ethane;2-ethyl-4-[(Z)-5-[(2-ethyl-2-methyl-1,3-dioxolan-4-yl)methoxy]-5-methylhept-3-en-2-yl]-2-methyl-1,3-dioxolane?
The IUPAC name of ethane;2-ethyl-4-[(Z)-5-[(2-ethyl-2-methyl-1,3-dioxolan-4-yl)methoxy]-5-methylhept-3-en-2-yl]-2-methyl-1,3-dioxolane (CID 143902439) is ethane;2-ethyl-4-[(Z)-5-[(2-ethyl-2-methyl-1,3-dioxolan-4-yl)methoxy]-5-methylhept-3-en-2-yl]-2-methyl-1,3-dioxolane.
What is the SMILES notation for ethane;2-ethyl-4-[(Z)-5-[(2-ethyl-2-methyl-1,3-dioxolan-4-yl)methoxy]-5-methylhept-3-en-2-yl]-2-methyl-1,3-dioxolane?
The canonical SMILES for ethane;2-ethyl-4-[(Z)-5-[(2-ethyl-2-methyl-1,3-dioxolan-4-yl)methoxy]-5-methylhept-3-en-2-yl]-2-methyl-1,3-dioxolane is CC.CCC(C)(/C=C\C(C)C1COC(C)(CC)O1)OCC1COC(C)(CC)O1.
What is the InChIKey of ethane;2-ethyl-4-[(Z)-5-[(2-ethyl-2-methyl-1,3-dioxolan-4-yl)methoxy]-5-methylhept-3-en-2-yl]-2-methyl-1,3-dioxolane?
The InChIKey is AIYPKZWXCOKQMT-AFEZEDKISA-N. The full InChI is InChI=1S/C21H38O5.C2H6/c1-8-19(5,22-13-17-14-23-20(6,9-2)25-17)12-11-16(4)18-15-24-21(7,10-3)26-18;1-2/h11-12,16-18H,8-10,13-15H2,1-7H3;1-2H3/b12-11-;.
What are the key properties of ethane;2-ethyl-4-[(Z)-5-[(2-ethyl-2-methyl-1,3-dioxolan-4-yl)methoxy]-5-methylhept-3-en-2-yl]-2-methyl-1,3-dioxolane?
ethane;2-ethyl-4-[(Z)-5-[(2-ethyl-2-methyl-1,3-dioxolan-4-yl)methoxy]-5-methylhept-3-en-2-yl]-2-methyl-1,3-dioxolane has a molecular weight of 400.60 g/mol, XLogP of 5.47, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-ethyl-4-[(Z)-5-[(2-ethyl-2-methyl-1,3-dioxolan-4-yl)methoxy]-5-methylhept-3-en-2-yl]-2-methyl-1,3-dioxolane is sourced from PubChem (CID 143902439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).