but-2-yne;ethane;bis(2-ethyl-4-oxo-4-(4-phenylphenyl)butanoic acid);prop-1-yne

C45H52O6 — CID 159398973

IUPACbut-2-yne;ethane;bis(2-ethyl-4-oxo-4-(4-phenylphenyl)butanoic acid);prop-1-yne
SMILESC#CC.CC.CC#CC.CCC(CC(=O)c1ccc(-c2ccccc2)cc1)C(=O)O.CCC(CC(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/2C18H18O3.C4H6.C3H4.C2H6/c2*1-2-13(18(20)21)12-17(19)16-10-8-15(9-11-16)14-6-4-3-5-7-14;1-3-4-2;1-3-2;1-2/h2*3-11,13H,2,12H2,1H3,(H,20,21);1-2H3;1H,2H3;1-2H3
InChIKeyLNCCSMXDTJLUOZ-UHFFFAOYSA-N
MW688.90 g/mol
LogP10.77
Rot. Bonds12

About but-2-yne;ethane;bis(2-ethyl-4-oxo-4-(4-phenylphenyl)butanoic acid);prop-1-yne

but-2-yne;ethane;bis(2-ethyl-4-oxo-4-(4-phenylphenyl)butanoic acid);prop-1-yne (PubChem CID 159398973) has the molecular formula C45H52O6 and a molecular weight of 688.90 g/mol. Its IUPAC name is but-2-yne;ethane;bis(2-ethyl-4-oxo-4-(4-phenylphenyl)butanoic acid);prop-1-yne.

Molecular Properties

Compound Namebut-2-yne;ethane;bis(2-ethyl-4-oxo-4-(4-phenylphenyl)butanoic acid);prop-1-yne
PubChem CID159398973
Molecular FormulaC45H52O6
Molecular Weight688.90 g/mol
Exact Mass688.38
IUPAC Namebut-2-yne;ethane;bis(2-ethyl-4-oxo-4-(4-phenylphenyl)butanoic acid);prop-1-yne
SMILESC#CC.CC.CC#CC.CCC(CC(=O)c1ccc(-c2ccccc2)cc1)C(=O)O.CCC(CC(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/2C18H18O3.C4H6.C3H4.C2H6/c2*1-2-13(18(20)21)12-17(19)16-10-8-15(9-11-16)14-6-4-3-5-7-14;1-3-4-2;1-3-2;1-2/h2*3-11,13H,2,12H2,1H3,(H,20,21);1-2H3;1H,2H3;1-2H3
InChIKeyLNCCSMXDTJLUOZ-UHFFFAOYSA-N
XLogP10.77
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.90
LogP ≤ 510.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-5-oxo-5-[4-(4-phenylphenyl)phenyl]pentanoic acid
CID 23276830
3-amino-4-methyl-1-(4-phenylphenyl)pentan-1-one
CID 116606231
2-(dipropylamino)-1-(4-phenylphenyl)ethanone
CID 82051052
(2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-4-methylpentanoic acid
CID 15389685
2-[2-[4-(4-fluorophenyl)phenyl]-2-oxoethyl]-4-methylpentanoic acid
CID 139887967
4-[(3S)-3-carboxyhexanoyl]benzoic acid
CID 125465911
2-(methylsulfanylmethyl)-4-oxo-4-phenylbutanoic acid
CID 67892598
2-[2-[[(2S)-1-anilino-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-oxo-4-(4-phenylphenyl)butanoic acid
CID 10139307
ethane;4-phenylbenzoic acid;propane
CID 156791718
1-[4-[2-(4-phenylphenyl)ethynyl]phenyl]propan-1-one
CID 139662703
4-(2,6-dimethylphenyl)-2-ethyl-4-oxobutanoic acid
CID 159297724
(2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-3-phenylpentanoic acid
CID 70063150

Frequently Asked Questions

What is the IUPAC name of but-2-yne;ethane;bis(2-ethyl-4-oxo-4-(4-phenylphenyl)butanoic acid);prop-1-yne?
The IUPAC name of but-2-yne;ethane;bis(2-ethyl-4-oxo-4-(4-phenylphenyl)butanoic acid);prop-1-yne (CID 159398973) is but-2-yne;ethane;bis(2-ethyl-4-oxo-4-(4-phenylphenyl)butanoic acid);prop-1-yne.
What is the SMILES notation for but-2-yne;ethane;bis(2-ethyl-4-oxo-4-(4-phenylphenyl)butanoic acid);prop-1-yne?
The canonical SMILES for but-2-yne;ethane;bis(2-ethyl-4-oxo-4-(4-phenylphenyl)butanoic acid);prop-1-yne is C#CC.CC.CC#CC.CCC(CC(=O)c1ccc(-c2ccccc2)cc1)C(=O)O.CCC(CC(=O)c1ccc(-c2ccccc2)cc1)C(=O)O.
What is the InChIKey of but-2-yne;ethane;bis(2-ethyl-4-oxo-4-(4-phenylphenyl)butanoic acid);prop-1-yne?
The InChIKey is LNCCSMXDTJLUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H18O3.C4H6.C3H4.C2H6/c2*1-2-13(18(20)21)12-17(19)16-10-8-15(9-11-16)14-6-4-3-5-7-14;1-3-4-2;1-3-2;1-2/h2*3-11,13H,2,12H2,1H3,(H,20,21);1-2H3;1H,2H3;1-2H3.
What are the key properties of but-2-yne;ethane;bis(2-ethyl-4-oxo-4-(4-phenylphenyl)butanoic acid);prop-1-yne?
but-2-yne;ethane;bis(2-ethyl-4-oxo-4-(4-phenylphenyl)butanoic acid);prop-1-yne has a molecular weight of 688.90 g/mol, XLogP of 10.77, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-yne;ethane;bis(2-ethyl-4-oxo-4-(4-phenylphenyl)butanoic acid);prop-1-yne is sourced from PubChem (CID 159398973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).