butane;bis(1,5-dipropoxy-3-(2-propoxyethyl)pentane);hexane;hexanenitrile;tetrakis(pentane);pentan-1-ol;propan-1-ol

C76H171NO8 — CID 157123343

IUPACbutane;bis(1,5-dipropoxy-3-(2-propoxyethyl)pentane);hexane;hexanenitrile;tetrakis(pentane);pentan-1-ol;propan-1-ol
SMILESCCCC.CCCCC.CCCCC.CCCCC.CCCCC.CCCCCC.CCCCCC#N.CCCCCO.CCCO.CCCOCCC(CCOCCC)CCOCCC.CCCOCCC(CCOCCC)CCOCCC
InChIInChI=1S/2C16H34O3.C6H11N.C6H14.C5H12O.4C5H12.C4H10.C3H8O/c2*1-4-10-17-13-7-16(8-14-18-11-5-2)9-15-19-12-6-3;1-2-3-4-5-6-7;1-3-5-6-4-2;1-2-3-4-5-6;4*1-3-5-4-2;1-3-4-2;1-2-3-4/h2*16H,4-15H2,1-3H3;2-5H2,1H3;3-6H2,1-2H3;6H,2-5H2,1H3;4*3-5H2,1-2H3;3-4H2,1-2H3;4H,2-3H2,1H3
InChIKeyAIFQTBWBHDJJMH-UHFFFAOYSA-N
MW1227.20 g/mol
LogP24.93
Rot. Bonds49

About butane;bis(1,5-dipropoxy-3-(2-propoxyethyl)pentane);hexane;hexanenitrile;tetrakis(pentane);pentan-1-ol;propan-1-ol

butane;bis(1,5-dipropoxy-3-(2-propoxyethyl)pentane);hexane;hexanenitrile;tetrakis(pentane);pentan-1-ol;propan-1-ol (PubChem CID 157123343) has the molecular formula C76H171NO8 and a molecular weight of 1227.20 g/mol. Its IUPAC name is butane;bis(1,5-dipropoxy-3-(2-propoxyethyl)pentane);hexane;hexanenitrile;tetrakis(pentane);pentan-1-ol;propan-1-ol.

Molecular Properties

Compound Namebutane;bis(1,5-dipropoxy-3-(2-propoxyethyl)pentane);hexane;hexanenitrile;tetrakis(pentane);pentan-1-ol;propan-1-ol
PubChem CID157123343
Molecular FormulaC76H171NO8
Molecular Weight1227.20 g/mol
Exact Mass1226.30
IUPAC Namebutane;bis(1,5-dipropoxy-3-(2-propoxyethyl)pentane);hexane;hexanenitrile;tetrakis(pentane);pentan-1-ol;propan-1-ol
SMILESCCCC.CCCCC.CCCCC.CCCCC.CCCCC.CCCCCC.CCCCCC#N.CCCCCO.CCCO.CCCOCCC(CCOCCC)CCOCCC.CCCOCCC(CCOCCC)CCOCCC
InChIInChI=1S/2C16H34O3.C6H11N.C6H14.C5H12O.4C5H12.C4H10.C3H8O/c2*1-4-10-17-13-7-16(8-14-18-11-5-2)9-15-19-12-6-3;1-2-3-4-5-6-7;1-3-5-6-4-2;1-2-3-4-5-6;4*1-3-5-4-2;1-3-4-2;1-2-3-4/h2*16H,4-15H2,1-3H3;2-5H2,1H3;3-6H2,1-2H3;6H,2-5H2,1H3;4*3-5H2,1-2H3;3-4H2,1-2H3;4H,2-3H2,1H3
InChIKeyAIFQTBWBHDJJMH-UHFFFAOYSA-N
XLogP24.93
TPSA119.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds49
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001227.20
LogP ≤ 524.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1,5-dipropoxy-3-(2-propoxyethyl)pentane
CID 58572257
6-hexyltridecanenitrile
CID 129015600
4-pentoxybutanenitrile
CID 43275140
ethane;5-hydroxypentanenitrile
CID 144859936
3-(3-ethyldecoxy)propan-1-ol
CID 22044187
undec-5-yn-1-ol
CID 13113234
4-[4-(4-pentoxybutoxy)butoxy]butan-1-ol
CID 87472391
octadecanenitrile
CID 12532
undecanenitrile
CID 16722
3-(4-propoxybutoxy)propanenitrile
CID 146175563
2-(2-hydroxyethoxy)ethanol;octan-1-ol
CID 155256848
11-octylicosan-1-ol
CID 162349984

Frequently Asked Questions

What is the IUPAC name of butane;bis(1,5-dipropoxy-3-(2-propoxyethyl)pentane);hexane;hexanenitrile;tetrakis(pentane);pentan-1-ol;propan-1-ol?
The IUPAC name of butane;bis(1,5-dipropoxy-3-(2-propoxyethyl)pentane);hexane;hexanenitrile;tetrakis(pentane);pentan-1-ol;propan-1-ol (CID 157123343) is butane;bis(1,5-dipropoxy-3-(2-propoxyethyl)pentane);hexane;hexanenitrile;tetrakis(pentane);pentan-1-ol;propan-1-ol.
What is the SMILES notation for butane;bis(1,5-dipropoxy-3-(2-propoxyethyl)pentane);hexane;hexanenitrile;tetrakis(pentane);pentan-1-ol;propan-1-ol?
The canonical SMILES for butane;bis(1,5-dipropoxy-3-(2-propoxyethyl)pentane);hexane;hexanenitrile;tetrakis(pentane);pentan-1-ol;propan-1-ol is CCCC.CCCCC.CCCCC.CCCCC.CCCCC.CCCCCC.CCCCCC#N.CCCCCO.CCCO.CCCOCCC(CCOCCC)CCOCCC.CCCOCCC(CCOCCC)CCOCCC.
What is the InChIKey of butane;bis(1,5-dipropoxy-3-(2-propoxyethyl)pentane);hexane;hexanenitrile;tetrakis(pentane);pentan-1-ol;propan-1-ol?
The InChIKey is AIFQTBWBHDJJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H34O3.C6H11N.C6H14.C5H12O.4C5H12.C4H10.C3H8O/c2*1-4-10-17-13-7-16(8-14-18-11-5-2)9-15-19-12-6-3;1-2-3-4-5-6-7;1-3-5-6-4-2;1-2-3-4-5-6;4*1-3-5-4-2;1-3-4-2;1-2-3-4/h2*16H,4-15H2,1-3H3;2-5H2,1H3;3-6H2,1-2H3;6H,2-5H2,1H3;4*3-5H2,1-2H3;3-4H2,1-2H3;4H,2-3H2,1H3.
What are the key properties of butane;bis(1,5-dipropoxy-3-(2-propoxyethyl)pentane);hexane;hexanenitrile;tetrakis(pentane);pentan-1-ol;propan-1-ol?
butane;bis(1,5-dipropoxy-3-(2-propoxyethyl)pentane);hexane;hexanenitrile;tetrakis(pentane);pentan-1-ol;propan-1-ol has a molecular weight of 1227.20 g/mol, XLogP of 24.93, 49 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butane;bis(1,5-dipropoxy-3-(2-propoxyethyl)pentane);hexane;hexanenitrile;tetrakis(pentane);pentan-1-ol;propan-1-ol is sourced from PubChem (CID 157123343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).