butylbenzene;N,N-dimethylbutan-1-amine;ethylbenzene;1-fluoro-4-propylbenzene;hexane;octane;pentane;pentylbenzene

C63H110FN — CID 159638877

IUPACbutylbenzene;N,N-dimethylbutan-1-amine;ethylbenzene;1-fluoro-4-propylbenzene;hexane;octane;pentane;pentylbenzene
SMILESCCCCC.CCCCCC.CCCCCCCC.CCCCCc1ccccc1.CCCCN(C)C.CCCCc1ccccc1.CCCc1ccc(F)cc1.CCc1ccccc1
InChIInChI=1S/C11H16.C10H14.C9H11F.C8H10.C8H18.C6H15N.C6H14.C5H12/c1-2-3-5-8-11-9-6-4-7-10-11;1-2-3-7-10-8-5-4-6-9-10;1-2-3-8-4-6-9(10)7-5-8;1-2-8-6-4-3-5-7-8;1-3-5-7-8-6-4-2;1-4-5-6-7(2)3;1-3-5-6-4-2;1-3-5-4-2/h4,6-7,9-10H,2-3,5,8H2,1H3;4-6,8-9H,2-3,7H2,1H3;4-7H,2-3H2,1H3;3-7H,2H2,1H3;3-8H2,1-2H3;4-6H2,1-3H3;3-6H2,1-2H3;3-5H2,1-2H3
InChIKeyMQBZMMXYGHXBAI-UHFFFAOYSA-N
MW900.58 g/mol
LogP20.97
Rot. Bonds23

About butylbenzene;N,N-dimethylbutan-1-amine;ethylbenzene;1-fluoro-4-propylbenzene;hexane;octane;pentane;pentylbenzene

butylbenzene;N,N-dimethylbutan-1-amine;ethylbenzene;1-fluoro-4-propylbenzene;hexane;octane;pentane;pentylbenzene (PubChem CID 159638877) has the molecular formula C63H110FN and a molecular weight of 900.58 g/mol. Its IUPAC name is butylbenzene;N,N-dimethylbutan-1-amine;ethylbenzene;1-fluoro-4-propylbenzene;hexane;octane;pentane;pentylbenzene.

Molecular Properties

Compound Namebutylbenzene;N,N-dimethylbutan-1-amine;ethylbenzene;1-fluoro-4-propylbenzene;hexane;octane;pentane;pentylbenzene
PubChem CID159638877
Molecular FormulaC63H110FN
Molecular Weight900.58 g/mol
Exact Mass899.86
IUPAC Namebutylbenzene;N,N-dimethylbutan-1-amine;ethylbenzene;1-fluoro-4-propylbenzene;hexane;octane;pentane;pentylbenzene
SMILESCCCCC.CCCCCC.CCCCCCCC.CCCCCc1ccccc1.CCCCN(C)C.CCCCc1ccccc1.CCCc1ccc(F)cc1.CCc1ccccc1
InChIInChI=1S/C11H16.C10H14.C9H11F.C8H10.C8H18.C6H15N.C6H14.C5H12/c1-2-3-5-8-11-9-6-4-7-10-11;1-2-3-7-10-8-5-4-6-9-10;1-2-3-8-4-6-9(10)7-5-8;1-2-8-6-4-3-5-7-8;1-3-5-7-8-6-4-2;1-4-5-6-7(2)3;1-3-5-6-4-2;1-3-5-4-2/h4,6-7,9-10H,2-3,5,8H2,1H3;4-6,8-9H,2-3,7H2,1H3;4-7H,2-3H2,1H3;3-7H,2H2,1H3;3-8H2,1-2H3;4-6H2,1-3H3;3-6H2,1-2H3;3-5H2,1-2H3
InChIKeyMQBZMMXYGHXBAI-UHFFFAOYSA-N
XLogP20.97
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.58
LogP ≤ 520.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-4-propylbenzene;ethylbenzene;1-ethyl-4-nonylbenzene
CID 160963410
N,N-dimethyl-7-phenylheptan-1-amine;hydrate
CID 173447731
N,N-dimethyl-18-phenyloctadecan-1-amine;hydrochloride
CID 173450545
N,N-dimethyl-9-phenylnonan-1-amine;hydrochloride
CID 173027256
1-ethyl-4-octacosylbenzene
CID 175218304
octylbenzene
CID 16607
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
butylbenzene;propylbenzene
CID 142022125
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
hexylbenzene;hydrogen peroxide
CID 90001206

Frequently Asked Questions

What is the IUPAC name of butylbenzene;N,N-dimethylbutan-1-amine;ethylbenzene;1-fluoro-4-propylbenzene;hexane;octane;pentane;pentylbenzene?
The IUPAC name of butylbenzene;N,N-dimethylbutan-1-amine;ethylbenzene;1-fluoro-4-propylbenzene;hexane;octane;pentane;pentylbenzene (CID 159638877) is butylbenzene;N,N-dimethylbutan-1-amine;ethylbenzene;1-fluoro-4-propylbenzene;hexane;octane;pentane;pentylbenzene.
What is the SMILES notation for butylbenzene;N,N-dimethylbutan-1-amine;ethylbenzene;1-fluoro-4-propylbenzene;hexane;octane;pentane;pentylbenzene?
The canonical SMILES for butylbenzene;N,N-dimethylbutan-1-amine;ethylbenzene;1-fluoro-4-propylbenzene;hexane;octane;pentane;pentylbenzene is CCCCC.CCCCCC.CCCCCCCC.CCCCCc1ccccc1.CCCCN(C)C.CCCCc1ccccc1.CCCc1ccc(F)cc1.CCc1ccccc1.
What is the InChIKey of butylbenzene;N,N-dimethylbutan-1-amine;ethylbenzene;1-fluoro-4-propylbenzene;hexane;octane;pentane;pentylbenzene?
The InChIKey is MQBZMMXYGHXBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16.C10H14.C9H11F.C8H10.C8H18.C6H15N.C6H14.C5H12/c1-2-3-5-8-11-9-6-4-7-10-11;1-2-3-7-10-8-5-4-6-9-10;1-2-3-8-4-6-9(10)7-5-8;1-2-8-6-4-3-5-7-8;1-3-5-7-8-6-4-2;1-4-5-6-7(2)3;1-3-5-6-4-2;1-3-5-4-2/h4,6-7,9-10H,2-3,5,8H2,1H3;4-6,8-9H,2-3,7H2,1H3;4-7H,2-3H2,1H3;3-7H,2H2,1H3;3-8H2,1-2H3;4-6H2,1-3H3;3-6H2,1-2H3;3-5H2,1-2H3.
What are the key properties of butylbenzene;N,N-dimethylbutan-1-amine;ethylbenzene;1-fluoro-4-propylbenzene;hexane;octane;pentane;pentylbenzene?
butylbenzene;N,N-dimethylbutan-1-amine;ethylbenzene;1-fluoro-4-propylbenzene;hexane;octane;pentane;pentylbenzene has a molecular weight of 900.58 g/mol, XLogP of 20.97, 23 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butylbenzene;N,N-dimethylbutan-1-amine;ethylbenzene;1-fluoro-4-propylbenzene;hexane;octane;pentane;pentylbenzene is sourced from PubChem (CID 159638877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).