acetaldehyde;ethyl 4-[(Z)-4-[4-(hydroxymethyl)phenyl]but-3-en-1-ynyl]benzoate;ethyl 4-[(E)-4-[4-(hydroxymethyl)phenyl]but-3-en-1-ynyl]benzoate;ethyl 4-[4-(4-methoxyphenyl)but-3-en-1-ynyl]benzoate;methane;oxolan-2-ol

C67H70O12 — CID 158724781

IUPACacetaldehyde;ethyl 4-[(Z)-4-[4-(hydroxymethyl)phenyl]but-3-en-1-ynyl]benzoate;ethyl 4-[(E)-4-[4-(hydroxymethyl)phenyl]but-3-en-1-ynyl]benzoate;ethyl 4-[4-(4-methoxyphenyl)but-3-en-1-ynyl]benzoate;methane;oxolan-2-ol
SMILESC.CC=O.CCOC(=O)c1ccc(C#C/C=C/c2ccc(CO)cc2)cc1.CCOC(=O)c1ccc(C#C/C=C\c2ccc(CO)cc2)cc1.CCOC(=O)c1ccc(C#CC=Cc2ccc(OC)cc2)cc1.OC1CCCO1
InChIInChI=1S/3C20H18O3.C4H8O2.C2H4O.CH4/c1-3-23-20(21)18-12-8-16(9-13-18)6-4-5-7-17-10-14-19(22-2)15-11-17;2*1-2-23-20(22)19-13-11-17(12-14-19)6-4-3-5-16-7-9-18(15-21)10-8-16;5-4-2-1-3-6-4;1-2-3;/h5,7-15H,3H2,1-2H3;2*3,5,7-14,21H,2,15H2,1H3;4-5H,1-3H2;2H,1H3;1H4/b;5-3+;5-3-;;;
InChIKeyIKJAVTUAGUJKES-VRQNPDBLSA-N
MW1067.28 g/mol
LogP11.73
Rot. Bonds12

About acetaldehyde;ethyl 4-[(Z)-4-[4-(hydroxymethyl)phenyl]but-3-en-1-ynyl]benzoate;ethyl 4-[(E)-4-[4-(hydroxymethyl)phenyl]but-3-en-1-ynyl]benzoate;ethyl 4-[4-(4-methoxyphenyl)but-3-en-1-ynyl]benzoate;methane;oxolan-2-ol

acetaldehyde;ethyl 4-[(Z)-4-[4-(hydroxymethyl)phenyl]but-3-en-1-ynyl]benzoate;ethyl 4-[(E)-4-[4-(hydroxymethyl)phenyl]but-3-en-1-ynyl]benzoate;ethyl 4-[4-(4-methoxyphenyl)but-3-en-1-ynyl]benzoate;methane;oxolan-2-ol (PubChem CID 158724781) has the molecular formula C67H70O12 and a molecular weight of 1067.28 g/mol. Its IUPAC name is acetaldehyde;ethyl 4-[(Z)-4-[4-(hydroxymethyl)phenyl]but-3-en-1-ynyl]benzoate;ethyl 4-[(E)-4-[4-(hydroxymethyl)phenyl]but-3-en-1-ynyl]benzoate;ethyl 4-[4-(4-methoxyphenyl)but-3-en-1-ynyl]benzoate;methane;oxolan-2-ol.

Molecular Properties

Compound Nameacetaldehyde;ethyl 4-[(Z)-4-[4-(hydroxymethyl)phenyl]but-3-en-1-ynyl]benzoate;ethyl 4-[(E)-4-[4-(hydroxymethyl)phenyl]but-3-en-1-ynyl]benzoate;ethyl 4-[4-(4-methoxyphenyl)but-3-en-1-ynyl]benzoate;methane;oxolan-2-ol
PubChem CID158724781
Molecular FormulaC67H70O12
Molecular Weight1067.28 g/mol
Exact Mass1066.49
IUPAC Nameacetaldehyde;ethyl 4-[(Z)-4-[4-(hydroxymethyl)phenyl]but-3-en-1-ynyl]benzoate;ethyl 4-[(E)-4-[4-(hydroxymethyl)phenyl]but-3-en-1-ynyl]benzoate;ethyl 4-[4-(4-methoxyphenyl)but-3-en-1-ynyl]benzoate;methane;oxolan-2-ol
SMILESC.CC=O.CCOC(=O)c1ccc(C#C/C=C/c2ccc(CO)cc2)cc1.CCOC(=O)c1ccc(C#C/C=C\c2ccc(CO)cc2)cc1.CCOC(=O)c1ccc(C#CC=Cc2ccc(OC)cc2)cc1.OC1CCCO1
InChIInChI=1S/3C20H18O3.C4H8O2.C2H4O.CH4/c1-3-23-20(21)18-12-8-16(9-13-18)6-4-5-7-17-10-14-19(22-2)15-11-17;2*1-2-23-20(22)19-13-11-17(12-14-19)6-4-3-5-16-7-9-18(15-21)10-8-16;5-4-2-1-3-6-4;1-2-3;/h5,7-15H,3H2,1-2H3;2*3,5,7-14,21H,2,15H2,1H3;4-5H,1-3H2;2H,1H3;1H4/b;5-3+;5-3-;;;
InChIKeyIKJAVTUAGUJKES-VRQNPDBLSA-N
XLogP11.73
TPSA175.12 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001067.28
LogP ≤ 511.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;ethyl 4-[(Z)-4-[4-(hydroxymethyl)phenyl]but-3-en-1-ynyl]benzoate;ethyl 4-[(E)-4-[4-(hydroxymethyl)phenyl]but-3-en-1-ynyl]benzoate;ethyl 4-[4-(4-methoxyphenyl)but-3-en-1-ynyl]benzoate;methane;oxolan-2-ol?
The IUPAC name of acetaldehyde;ethyl 4-[(Z)-4-[4-(hydroxymethyl)phenyl]but-3-en-1-ynyl]benzoate;ethyl 4-[(E)-4-[4-(hydroxymethyl)phenyl]but-3-en-1-ynyl]benzoate;ethyl 4-[4-(4-methoxyphenyl)but-3-en-1-ynyl]benzoate;methane;oxolan-2-ol (CID 158724781) is acetaldehyde;ethyl 4-[(Z)-4-[4-(hydroxymethyl)phenyl]but-3-en-1-ynyl]benzoate;ethyl 4-[(E)-4-[4-(hydroxymethyl)phenyl]but-3-en-1-ynyl]benzoate;ethyl 4-[4-(4-methoxyphenyl)but-3-en-1-ynyl]benzoate;methane;oxolan-2-ol.
What is the SMILES notation for acetaldehyde;ethyl 4-[(Z)-4-[4-(hydroxymethyl)phenyl]but-3-en-1-ynyl]benzoate;ethyl 4-[(E)-4-[4-(hydroxymethyl)phenyl]but-3-en-1-ynyl]benzoate;ethyl 4-[4-(4-methoxyphenyl)but-3-en-1-ynyl]benzoate;methane;oxolan-2-ol?
The canonical SMILES for acetaldehyde;ethyl 4-[(Z)-4-[4-(hydroxymethyl)phenyl]but-3-en-1-ynyl]benzoate;ethyl 4-[(E)-4-[4-(hydroxymethyl)phenyl]but-3-en-1-ynyl]benzoate;ethyl 4-[4-(4-methoxyphenyl)but-3-en-1-ynyl]benzoate;methane;oxolan-2-ol is C.CC=O.CCOC(=O)c1ccc(C#C/C=C/c2ccc(CO)cc2)cc1.CCOC(=O)c1ccc(C#C/C=C\c2ccc(CO)cc2)cc1.CCOC(=O)c1ccc(C#CC=Cc2ccc(OC)cc2)cc1.OC1CCCO1.
What is the InChIKey of acetaldehyde;ethyl 4-[(Z)-4-[4-(hydroxymethyl)phenyl]but-3-en-1-ynyl]benzoate;ethyl 4-[(E)-4-[4-(hydroxymethyl)phenyl]but-3-en-1-ynyl]benzoate;ethyl 4-[4-(4-methoxyphenyl)but-3-en-1-ynyl]benzoate;methane;oxolan-2-ol?
The InChIKey is IKJAVTUAGUJKES-VRQNPDBLSA-N. The full InChI is InChI=1S/3C20H18O3.C4H8O2.C2H4O.CH4/c1-3-23-20(21)18-12-8-16(9-13-18)6-4-5-7-17-10-14-19(22-2)15-11-17;2*1-2-23-20(22)19-13-11-17(12-14-19)6-4-3-5-16-7-9-18(15-21)10-8-16;5-4-2-1-3-6-4;1-2-3;/h5,7-15H,3H2,1-2H3;2*3,5,7-14,21H,2,15H2,1H3;4-5H,1-3H2;2H,1H3;1H4/b;5-3+;5-3-;;;.
What are the key properties of acetaldehyde;ethyl 4-[(Z)-4-[4-(hydroxymethyl)phenyl]but-3-en-1-ynyl]benzoate;ethyl 4-[(E)-4-[4-(hydroxymethyl)phenyl]but-3-en-1-ynyl]benzoate;ethyl 4-[4-(4-methoxyphenyl)but-3-en-1-ynyl]benzoate;methane;oxolan-2-ol?
acetaldehyde;ethyl 4-[(Z)-4-[4-(hydroxymethyl)phenyl]but-3-en-1-ynyl]benzoate;ethyl 4-[(E)-4-[4-(hydroxymethyl)phenyl]but-3-en-1-ynyl]benzoate;ethyl 4-[4-(4-methoxyphenyl)but-3-en-1-ynyl]benzoate;methane;oxolan-2-ol has a molecular weight of 1067.28 g/mol, XLogP of 11.73, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;ethyl 4-[(Z)-4-[4-(hydroxymethyl)phenyl]but-3-en-1-ynyl]benzoate;ethyl 4-[(E)-4-[4-(hydroxymethyl)phenyl]but-3-en-1-ynyl]benzoate;ethyl 4-[4-(4-methoxyphenyl)but-3-en-1-ynyl]benzoate;methane;oxolan-2-ol is sourced from PubChem (CID 158724781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).