ethane;tetrakis(pentane);bis(1-(3-phenylphenyl)ethanone);propane;dihydrate

C59H108O4 — CID 160571189

IUPACethane;tetrakis(pentane);bis(1-(3-phenylphenyl)ethanone);propane;dihydrate
SMILESCC.CC.CC.CC.CC(=O)c1cccc(-c2ccccc2)c1.CC(=O)c1cccc(-c2ccccc2)c1.CCC.CCCCC.CCCCC.CCCCC.CCCCC.O.O
InChIInChI=1S/2C14H12O.4C5H12.C3H8.4C2H6.2H2O/c2*1-11(15)13-8-5-9-14(10-13)12-6-3-2-4-7-12;4*1-3-5-4-2;1-3-2;4*1-2;;/h2*2-10H,1H3;4*3-5H2,1-2H3;3H2,1-2H3;4*1-2H3;2*1H2
InChIKeyCMXZCWFAMCGHNY-UHFFFAOYSA-N
MW881.51 g/mol
LogP19.77
Rot. Bonds12

About ethane;tetrakis(pentane);bis(1-(3-phenylphenyl)ethanone);propane;dihydrate

ethane;tetrakis(pentane);bis(1-(3-phenylphenyl)ethanone);propane;dihydrate (PubChem CID 160571189) has the molecular formula C59H108O4 and a molecular weight of 881.51 g/mol. Its IUPAC name is ethane;tetrakis(pentane);bis(1-(3-phenylphenyl)ethanone);propane;dihydrate.

Molecular Properties

Compound Nameethane;tetrakis(pentane);bis(1-(3-phenylphenyl)ethanone);propane;dihydrate
PubChem CID160571189
Molecular FormulaC59H108O4
Molecular Weight881.51 g/mol
Exact Mass880.82
IUPAC Nameethane;tetrakis(pentane);bis(1-(3-phenylphenyl)ethanone);propane;dihydrate
SMILESCC.CC.CC.CC.CC(=O)c1cccc(-c2ccccc2)c1.CC(=O)c1cccc(-c2ccccc2)c1.CCC.CCCCC.CCCCC.CCCCC.CCCCC.O.O
InChIInChI=1S/2C14H12O.4C5H12.C3H8.4C2H6.2H2O/c2*1-11(15)13-8-5-9-14(10-13)12-6-3-2-4-7-12;4*1-3-5-4-2;1-3-2;4*1-2;;/h2*2-10H,1H3;4*3-5H2,1-2H3;3H2,1-2H3;4*1-2H3;2*1H2
InChIKeyCMXZCWFAMCGHNY-UHFFFAOYSA-N
XLogP19.77
TPSA97.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.51
LogP ≤ 519.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(4-butylphenyl)phenyl]ethanone
CID 11334246
hexane;1-phenylethanone
CID 160797049
1,1'-biphenyl;ethane;bis(1-phenylethanone)
CID 90714339
1-azulen-2-ylethanone
CID 15255141
3-(4-butylphenyl)benzoic acid
CID 2757303
ethane;methane;1-methyl-3-[4-(4-methylphenyl)phenyl]benzene;1-phenylethanone
CID 160788394
2-[2-(3-acetylphenyl)phenyl]acetic acid
CID 11572401
ethane;1-(4-phenylphenyl)ethanone
CID 123256888
1-[3-(3-chlorophenyl)phenyl]ethanone
CID 4304570
1-[3-(4-propan-2-ylphenyl)phenyl]ethanone
CID 61034135
1-(3-acetylphenyl)nonan-1-one
CID 159969230
2-(3-acetylphenyl)benzoic acid
CID 2756265

Frequently Asked Questions

What is the IUPAC name of ethane;tetrakis(pentane);bis(1-(3-phenylphenyl)ethanone);propane;dihydrate?
The IUPAC name of ethane;tetrakis(pentane);bis(1-(3-phenylphenyl)ethanone);propane;dihydrate (CID 160571189) is ethane;tetrakis(pentane);bis(1-(3-phenylphenyl)ethanone);propane;dihydrate.
What is the SMILES notation for ethane;tetrakis(pentane);bis(1-(3-phenylphenyl)ethanone);propane;dihydrate?
The canonical SMILES for ethane;tetrakis(pentane);bis(1-(3-phenylphenyl)ethanone);propane;dihydrate is CC.CC.CC.CC.CC(=O)c1cccc(-c2ccccc2)c1.CC(=O)c1cccc(-c2ccccc2)c1.CCC.CCCCC.CCCCC.CCCCC.CCCCC.O.O.
What is the InChIKey of ethane;tetrakis(pentane);bis(1-(3-phenylphenyl)ethanone);propane;dihydrate?
The InChIKey is CMXZCWFAMCGHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H12O.4C5H12.C3H8.4C2H6.2H2O/c2*1-11(15)13-8-5-9-14(10-13)12-6-3-2-4-7-12;4*1-3-5-4-2;1-3-2;4*1-2;;/h2*2-10H,1H3;4*3-5H2,1-2H3;3H2,1-2H3;4*1-2H3;2*1H2.
What are the key properties of ethane;tetrakis(pentane);bis(1-(3-phenylphenyl)ethanone);propane;dihydrate?
ethane;tetrakis(pentane);bis(1-(3-phenylphenyl)ethanone);propane;dihydrate has a molecular weight of 881.51 g/mol, XLogP of 19.77, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;tetrakis(pentane);bis(1-(3-phenylphenyl)ethanone);propane;dihydrate is sourced from PubChem (CID 160571189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).