acetaldehyde;2,3-dimethyl-5-octoxy-1-benzofuran

C20H30O3 — CID 161038813

IUPACacetaldehyde;2,3-dimethyl-5-octoxy-1-benzofuran
SMILESCC=O.CCCCCCCCOc1ccc2oc(C)c(C)c2c1
InChIInChI=1S/C18H26O2.C2H4O/c1-4-5-6-7-8-9-12-19-16-10-11-18-17(13-16)14(2)15(3)20-18;1-2-3/h10-11,13H,4-9,12H2,1-3H3;2H,1H3
InChIKeyUAPMODCHJHYLQL-UHFFFAOYSA-N
MW318.46 g/mol
LogP5.99
Rot. Bonds8

About acetaldehyde;2,3-dimethyl-5-octoxy-1-benzofuran

acetaldehyde;2,3-dimethyl-5-octoxy-1-benzofuran (PubChem CID 161038813) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is acetaldehyde;2,3-dimethyl-5-octoxy-1-benzofuran.

Molecular Properties

Compound Nameacetaldehyde;2,3-dimethyl-5-octoxy-1-benzofuran
PubChem CID161038813
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Nameacetaldehyde;2,3-dimethyl-5-octoxy-1-benzofuran
SMILESCC=O.CCCCCCCCOc1ccc2oc(C)c(C)c2c1
InChIInChI=1S/C18H26O2.C2H4O/c1-4-5-6-7-8-9-12-19-16-10-11-18-17(13-16)14(2)15(3)20-18;1-2-3/h10-11,13H,4-9,12H2,1-3H3;2H,1H3
InChIKeyUAPMODCHJHYLQL-UHFFFAOYSA-N
XLogP5.99
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethyl-7-pentoxychromen-4-one
CID 86159504
6-decoxy-4-methylchromen-2-one
CID 3818631
6-butoxy-4-methylchromen-2-one
CID 91726871
6-decoxy-3-hydroxy-4-methoxychromen-2-one
CID 19929351
3,8-dioctoxybenzo[c]chromen-6-one
CID 150150540
7,17-dihexoxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene
CID 102053272
3-benzyl-2-methyl-7-pentoxychromen-4-one
CID 86159473
2,6,9,10-tetra(nonoxy)anthracene
CID 139930263
(6-decoxy-4-hydroxy-2-oxochromen-3-yl) acetate
CID 54690561
1,4-di(pentacontoxy)benzene
CID 88721659
1,4-di(tetradecoxy)benzene
CID 57023723
ethyl 6-[5-(2-ethoxycarbonyl-4-oxochromen-6-yl)oxypentoxy]-4-oxochromene-2-carboxylate
CID 154133959

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;2,3-dimethyl-5-octoxy-1-benzofuran?
The IUPAC name of acetaldehyde;2,3-dimethyl-5-octoxy-1-benzofuran (CID 161038813) is acetaldehyde;2,3-dimethyl-5-octoxy-1-benzofuran.
What is the SMILES notation for acetaldehyde;2,3-dimethyl-5-octoxy-1-benzofuran?
The canonical SMILES for acetaldehyde;2,3-dimethyl-5-octoxy-1-benzofuran is CC=O.CCCCCCCCOc1ccc2oc(C)c(C)c2c1.
What is the InChIKey of acetaldehyde;2,3-dimethyl-5-octoxy-1-benzofuran?
The InChIKey is UAPMODCHJHYLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2.C2H4O/c1-4-5-6-7-8-9-12-19-16-10-11-18-17(13-16)14(2)15(3)20-18;1-2-3/h10-11,13H,4-9,12H2,1-3H3;2H,1H3.
What are the key properties of acetaldehyde;2,3-dimethyl-5-octoxy-1-benzofuran?
acetaldehyde;2,3-dimethyl-5-octoxy-1-benzofuran has a molecular weight of 318.46 g/mol, XLogP of 5.99, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;2,3-dimethyl-5-octoxy-1-benzofuran is sourced from PubChem (CID 161038813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).