butan-2-one;tetrakis(2,3-dimethyl-1,4-dihydronaphthalene);ethane;3-ethyl-5-methyl-2H-pyrrole;hexane-2,4-dione

C67H91NO3 — CID 169427463

IUPACbutan-2-one;tetrakis(2,3-dimethyl-1,4-dihydronaphthalene);ethane;3-ethyl-5-methyl-2H-pyrrole;hexane-2,4-dione
SMILESCC.CC1=C(C)Cc2ccccc2C1.CC1=C(C)Cc2ccccc2C1.CC1=C(C)Cc2ccccc2C1.CC1=C(C)Cc2ccccc2C1.CCC(=O)CC(C)=O.CCC(C)=O.CCC1=CC(C)=NC1
InChIInChI=1S/4C12H14.C7H11N.C6H10O2.C4H8O.C2H6/c4*1-9-7-11-5-3-4-6-12(11)8-10(9)2;1-3-7-4-6(2)8-5-7;1-3-6(8)4-5(2)7;1-3-4(2)5;1-2/h4*3-6H,7-8H2,1-2H3;4H,3,5H2,1-2H3;3-4H2,1-2H3;3H2,1-2H3;1-2H3
InChIKeyMLZWDHARDTUMHZ-UHFFFAOYSA-N
MW958.47 g/mol
LogP17.24
Rot. Bonds5

About butan-2-one;tetrakis(2,3-dimethyl-1,4-dihydronaphthalene);ethane;3-ethyl-5-methyl-2H-pyrrole;hexane-2,4-dione

butan-2-one;tetrakis(2,3-dimethyl-1,4-dihydronaphthalene);ethane;3-ethyl-5-methyl-2H-pyrrole;hexane-2,4-dione (PubChem CID 169427463) has the molecular formula C67H91NO3 and a molecular weight of 958.47 g/mol. Its IUPAC name is butan-2-one;tetrakis(2,3-dimethyl-1,4-dihydronaphthalene);ethane;3-ethyl-5-methyl-2H-pyrrole;hexane-2,4-dione.

Molecular Properties

Compound Namebutan-2-one;tetrakis(2,3-dimethyl-1,4-dihydronaphthalene);ethane;3-ethyl-5-methyl-2H-pyrrole;hexane-2,4-dione
PubChem CID169427463
Molecular FormulaC67H91NO3
Molecular Weight958.47 g/mol
Exact Mass957.70
IUPAC Namebutan-2-one;tetrakis(2,3-dimethyl-1,4-dihydronaphthalene);ethane;3-ethyl-5-methyl-2H-pyrrole;hexane-2,4-dione
SMILESCC.CC1=C(C)Cc2ccccc2C1.CC1=C(C)Cc2ccccc2C1.CC1=C(C)Cc2ccccc2C1.CC1=C(C)Cc2ccccc2C1.CCC(=O)CC(C)=O.CCC(C)=O.CCC1=CC(C)=NC1
InChIInChI=1S/4C12H14.C7H11N.C6H10O2.C4H8O.C2H6/c4*1-9-7-11-5-3-4-6-12(11)8-10(9)2;1-3-7-4-6(2)8-5-7;1-3-6(8)4-5(2)7;1-3-4(2)5;1-2/h4*3-6H,7-8H2,1-2H3;4H,3,5H2,1-2H3;3-4H2,1-2H3;3H2,1-2H3;1-2H3
InChIKeyMLZWDHARDTUMHZ-UHFFFAOYSA-N
XLogP17.24
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500958.47
LogP ≤ 517.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butan-2-one;tetrakis(2,3-dimethyl-1,4-dihydronaphthalene);ethane;3-ethyl-5-methyl-2H-pyrrole;hexane-2,4-dione?
The IUPAC name of butan-2-one;tetrakis(2,3-dimethyl-1,4-dihydronaphthalene);ethane;3-ethyl-5-methyl-2H-pyrrole;hexane-2,4-dione (CID 169427463) is butan-2-one;tetrakis(2,3-dimethyl-1,4-dihydronaphthalene);ethane;3-ethyl-5-methyl-2H-pyrrole;hexane-2,4-dione.
What is the SMILES notation for butan-2-one;tetrakis(2,3-dimethyl-1,4-dihydronaphthalene);ethane;3-ethyl-5-methyl-2H-pyrrole;hexane-2,4-dione?
The canonical SMILES for butan-2-one;tetrakis(2,3-dimethyl-1,4-dihydronaphthalene);ethane;3-ethyl-5-methyl-2H-pyrrole;hexane-2,4-dione is CC.CC1=C(C)Cc2ccccc2C1.CC1=C(C)Cc2ccccc2C1.CC1=C(C)Cc2ccccc2C1.CC1=C(C)Cc2ccccc2C1.CCC(=O)CC(C)=O.CCC(C)=O.CCC1=CC(C)=NC1.
What is the InChIKey of butan-2-one;tetrakis(2,3-dimethyl-1,4-dihydronaphthalene);ethane;3-ethyl-5-methyl-2H-pyrrole;hexane-2,4-dione?
The InChIKey is MLZWDHARDTUMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C12H14.C7H11N.C6H10O2.C4H8O.C2H6/c4*1-9-7-11-5-3-4-6-12(11)8-10(9)2;1-3-7-4-6(2)8-5-7;1-3-6(8)4-5(2)7;1-3-4(2)5;1-2/h4*3-6H,7-8H2,1-2H3;4H,3,5H2,1-2H3;3-4H2,1-2H3;3H2,1-2H3;1-2H3.
What are the key properties of butan-2-one;tetrakis(2,3-dimethyl-1,4-dihydronaphthalene);ethane;3-ethyl-5-methyl-2H-pyrrole;hexane-2,4-dione?
butan-2-one;tetrakis(2,3-dimethyl-1,4-dihydronaphthalene);ethane;3-ethyl-5-methyl-2H-pyrrole;hexane-2,4-dione has a molecular weight of 958.47 g/mol, XLogP of 17.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;tetrakis(2,3-dimethyl-1,4-dihydronaphthalene);ethane;3-ethyl-5-methyl-2H-pyrrole;hexane-2,4-dione is sourced from PubChem (CID 169427463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).