ethane;ethenol;4-ethenylphenol;5-ethyl-2,3-dimethylideneoxolane;2-methylprop-2-enoic acid;(E)-pent-3-en-2-one;propane;prop-2-enoic acid;prop-1-yne

C38H60O8 — CID 159126536

IUPACethane;ethenol;4-ethenylphenol;5-ethyl-2,3-dimethylideneoxolane;2-methylprop-2-enoic acid;(E)-pent-3-en-2-one;propane;prop-2-enoic acid;prop-1-yne
SMILESC#CC.C/C=C/C(C)=O.C=C(C)C(=O)O.C=C1CC(CC)OC1=C.C=CC(=O)O.C=CO.C=Cc1ccc(O)cc1.CC.CCC
InChIInChI=1S/C8H12O.C8H8O.C5H8O.C4H6O2.C3H4O2.C3H8.C3H4.C2H4O.C2H6/c1-4-8-5-6(2)7(3)9-8;1-2-7-3-5-8(9)6-4-7;1-3-4-5(2)6;1-3(2)4(5)6;1-2-3(4)5;2*1-3-2;1-2-3;1-2/h8H,2-5H2,1H3;2-6,9H,1H2;3-4H,1-2H3;1H2,2H3,(H,5,6);2H,1H2,(H,4,5);3H2,1-2H3;1H,2H3;2-3H,1H2;1-2H3/b;;4-3+;;;;;;
InChIKeyKGIRLLJIZLGYCW-ADMHKOBKSA-N
MW644.89 g/mol
LogP10.12
Rot. Bonds5

About ethane;ethenol;4-ethenylphenol;5-ethyl-2,3-dimethylideneoxolane;2-methylprop-2-enoic acid;(E)-pent-3-en-2-one;propane;prop-2-enoic acid;prop-1-yne

ethane;ethenol;4-ethenylphenol;5-ethyl-2,3-dimethylideneoxolane;2-methylprop-2-enoic acid;(E)-pent-3-en-2-one;propane;prop-2-enoic acid;prop-1-yne (PubChem CID 159126536) has the molecular formula C38H60O8 and a molecular weight of 644.89 g/mol. Its IUPAC name is ethane;ethenol;4-ethenylphenol;5-ethyl-2,3-dimethylideneoxolane;2-methylprop-2-enoic acid;(E)-pent-3-en-2-one;propane;prop-2-enoic acid;prop-1-yne.

Molecular Properties

Compound Nameethane;ethenol;4-ethenylphenol;5-ethyl-2,3-dimethylideneoxolane;2-methylprop-2-enoic acid;(E)-pent-3-en-2-one;propane;prop-2-enoic acid;prop-1-yne
PubChem CID159126536
Molecular FormulaC38H60O8
Molecular Weight644.89 g/mol
Exact Mass644.43
IUPAC Nameethane;ethenol;4-ethenylphenol;5-ethyl-2,3-dimethylideneoxolane;2-methylprop-2-enoic acid;(E)-pent-3-en-2-one;propane;prop-2-enoic acid;prop-1-yne
SMILESC#CC.C/C=C/C(C)=O.C=C(C)C(=O)O.C=C1CC(CC)OC1=C.C=CC(=O)O.C=CO.C=Cc1ccc(O)cc1.CC.CCC
InChIInChI=1S/C8H12O.C8H8O.C5H8O.C4H6O2.C3H4O2.C3H8.C3H4.C2H4O.C2H6/c1-4-8-5-6(2)7(3)9-8;1-2-7-3-5-8(9)6-4-7;1-3-4-5(2)6;1-3(2)4(5)6;1-2-3(4)5;2*1-3-2;1-2-3;1-2/h8H,2-5H2,1H3;2-6,9H,1H2;3-4H,1-2H3;1H2,2H3,(H,5,6);2H,1H2,(H,4,5);3H2,1-2H3;1H,2H3;2-3H,1H2;1-2H3/b;;4-3+;;;;;;
InChIKeyKGIRLLJIZLGYCW-ADMHKOBKSA-N
XLogP10.12
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.89
LogP ≤ 510.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;ethenol;4-ethenylphenol;5-ethyl-2,3-dimethylideneoxolane;2-methylprop-2-enoic acid;(E)-pent-3-en-2-one;propane;prop-2-enoic acid;prop-1-yne?
The IUPAC name of ethane;ethenol;4-ethenylphenol;5-ethyl-2,3-dimethylideneoxolane;2-methylprop-2-enoic acid;(E)-pent-3-en-2-one;propane;prop-2-enoic acid;prop-1-yne (CID 159126536) is ethane;ethenol;4-ethenylphenol;5-ethyl-2,3-dimethylideneoxolane;2-methylprop-2-enoic acid;(E)-pent-3-en-2-one;propane;prop-2-enoic acid;prop-1-yne.
What is the SMILES notation for ethane;ethenol;4-ethenylphenol;5-ethyl-2,3-dimethylideneoxolane;2-methylprop-2-enoic acid;(E)-pent-3-en-2-one;propane;prop-2-enoic acid;prop-1-yne?
The canonical SMILES for ethane;ethenol;4-ethenylphenol;5-ethyl-2,3-dimethylideneoxolane;2-methylprop-2-enoic acid;(E)-pent-3-en-2-one;propane;prop-2-enoic acid;prop-1-yne is C#CC.C/C=C/C(C)=O.C=C(C)C(=O)O.C=C1CC(CC)OC1=C.C=CC(=O)O.C=CO.C=Cc1ccc(O)cc1.CC.CCC.
What is the InChIKey of ethane;ethenol;4-ethenylphenol;5-ethyl-2,3-dimethylideneoxolane;2-methylprop-2-enoic acid;(E)-pent-3-en-2-one;propane;prop-2-enoic acid;prop-1-yne?
The InChIKey is KGIRLLJIZLGYCW-ADMHKOBKSA-N. The full InChI is InChI=1S/C8H12O.C8H8O.C5H8O.C4H6O2.C3H4O2.C3H8.C3H4.C2H4O.C2H6/c1-4-8-5-6(2)7(3)9-8;1-2-7-3-5-8(9)6-4-7;1-3-4-5(2)6;1-3(2)4(5)6;1-2-3(4)5;2*1-3-2;1-2-3;1-2/h8H,2-5H2,1H3;2-6,9H,1H2;3-4H,1-2H3;1H2,2H3,(H,5,6);2H,1H2,(H,4,5);3H2,1-2H3;1H,2H3;2-3H,1H2;1-2H3/b;;4-3+;;;;;;.
What are the key properties of ethane;ethenol;4-ethenylphenol;5-ethyl-2,3-dimethylideneoxolane;2-methylprop-2-enoic acid;(E)-pent-3-en-2-one;propane;prop-2-enoic acid;prop-1-yne?
ethane;ethenol;4-ethenylphenol;5-ethyl-2,3-dimethylideneoxolane;2-methylprop-2-enoic acid;(E)-pent-3-en-2-one;propane;prop-2-enoic acid;prop-1-yne has a molecular weight of 644.89 g/mol, XLogP of 10.12, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethenol;4-ethenylphenol;5-ethyl-2,3-dimethylideneoxolane;2-methylprop-2-enoic acid;(E)-pent-3-en-2-one;propane;prop-2-enoic acid;prop-1-yne is sourced from PubChem (CID 159126536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).