butane;pentakis(heptane);methane

C45H108 — CID 160660769

IUPACbutane;pentakis(heptane);methane
SMILESC.C.CCCC.CCCC.CCCCCCC.CCCCCCC.CCCCCCC.CCCCCCC.CCCCCCC
InChIInChI=1S/5C7H16.2C4H10.2CH4/c5*1-3-5-7-6-4-2;2*1-3-4-2;;/h5*3-7H2,1-2H3;2*3-4H2,1-2H3;2*1H4
InChIKeyRLQIXBCWVOXLLA-UHFFFAOYSA-N
MW649.36 g/mol
LogP19.77
Rot. Bonds22

About butane;pentakis(heptane);methane

butane;pentakis(heptane);methane (PubChem CID 160660769) has the molecular formula C45H108 and a molecular weight of 649.36 g/mol. Its IUPAC name is butane;pentakis(heptane);methane.

Molecular Properties

Compound Namebutane;pentakis(heptane);methane
PubChem CID160660769
Molecular FormulaC45H108
Molecular Weight649.36 g/mol
Exact Mass648.85
IUPAC Namebutane;pentakis(heptane);methane
SMILESC.C.CCCC.CCCC.CCCCCCC.CCCCCCC.CCCCCCC.CCCCCCC.CCCCCCC
InChIInChI=1S/5C7H16.2C4H10.2CH4/c5*1-3-5-7-6-4-2;2*1-3-4-2;;/h5*3-7H2,1-2H3;2*3-4H2,1-2H3;2*1H4
InChIKeyRLQIXBCWVOXLLA-UHFFFAOYSA-N
XLogP19.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds22
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.36
LogP ≤ 519.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 174880620
azane;docosane;methane
CID 175254385
heptadecane;hydrazine
CID 174880698
methane;octane;dihydrochloride
CID 174397937
azane;methane;undecane
CID 159407970
butane;hexane;methane;pentane
CID 162085022
ethane;heptane;methane
CID 142916060
ethane;methane;octane
CID 158155293
butane;ethane;heptane
CID 143121250

Frequently Asked Questions

What is the IUPAC name of butane;pentakis(heptane);methane?
The IUPAC name of butane;pentakis(heptane);methane (CID 160660769) is butane;pentakis(heptane);methane.
What is the SMILES notation for butane;pentakis(heptane);methane?
The canonical SMILES for butane;pentakis(heptane);methane is C.C.CCCC.CCCC.CCCCCCC.CCCCCCC.CCCCCCC.CCCCCCC.CCCCCCC.
What is the InChIKey of butane;pentakis(heptane);methane?
The InChIKey is RLQIXBCWVOXLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/5C7H16.2C4H10.2CH4/c5*1-3-5-7-6-4-2;2*1-3-4-2;;/h5*3-7H2,1-2H3;2*3-4H2,1-2H3;2*1H4.
What are the key properties of butane;pentakis(heptane);methane?
butane;pentakis(heptane);methane has a molecular weight of 649.36 g/mol, XLogP of 19.77, 22 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butane;pentakis(heptane);methane is sourced from PubChem (CID 160660769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).