butane;but-2-ene;bis(1,4-dimethylcyclohexene);ethane;hexane;(E)-hex-2-ene;methanol;methylboronic acid

C51H122B2O5 — CID 159821324

IUPACbutane;but-2-ene;bis(1,4-dimethylcyclohexene);ethane;hexane;(E)-hex-2-ene;methanol;methylboronic acid
SMILESC/C=C/CCC.CB(O)O.CB(O)O.CC.CC.CC.CC.CC.CC.CC1=CCC(C)CC1.CC1=CCC(C)CC1.CC=CC.CCCC.CCCCCC.CO
InChIInChI=1S/2C8H14.C6H14.C6H12.C4H10.C4H8.6C2H6.2CH5BO2.CH4O/c2*1-7-3-5-8(2)6-4-7;2*1-3-5-6-4-2;2*1-3-4-2;6*1-2;2*1-2(3)4;1-2/h2*3,8H,4-6H2,1-2H3;3-6H2,1-2H3;3,5H,4,6H2,1-2H3;3-4H2,1-2H3;3-4H,1-2H3;6*1-2H3;2*3-4H,1H3;2H,1H3/b;;;5-3+;;;;;;;;;;;
InChIKeyNMGVCSCNBDPBNS-ZLYAVIHFSA-N
MW837.16 g/mol
LogP17.79
Rot. Bonds6

About butane;but-2-ene;bis(1,4-dimethylcyclohexene);ethane;hexane;(E)-hex-2-ene;methanol;methylboronic acid

butane;but-2-ene;bis(1,4-dimethylcyclohexene);ethane;hexane;(E)-hex-2-ene;methanol;methylboronic acid (PubChem CID 159821324) has the molecular formula C51H122B2O5 and a molecular weight of 837.16 g/mol. Its IUPAC name is butane;but-2-ene;bis(1,4-dimethylcyclohexene);ethane;hexane;(E)-hex-2-ene;methanol;methylboronic acid.

Molecular Properties

Compound Namebutane;but-2-ene;bis(1,4-dimethylcyclohexene);ethane;hexane;(E)-hex-2-ene;methanol;methylboronic acid
PubChem CID159821324
Molecular FormulaC51H122B2O5
Molecular Weight837.16 g/mol
Exact Mass836.95
IUPAC Namebutane;but-2-ene;bis(1,4-dimethylcyclohexene);ethane;hexane;(E)-hex-2-ene;methanol;methylboronic acid
SMILESC/C=C/CCC.CB(O)O.CB(O)O.CC.CC.CC.CC.CC.CC.CC1=CCC(C)CC1.CC1=CCC(C)CC1.CC=CC.CCCC.CCCCCC.CO
InChIInChI=1S/2C8H14.C6H14.C6H12.C4H10.C4H8.6C2H6.2CH5BO2.CH4O/c2*1-7-3-5-8(2)6-4-7;2*1-3-5-6-4-2;2*1-3-4-2;6*1-2;2*1-2(3)4;1-2/h2*3,8H,4-6H2,1-2H3;3-6H2,1-2H3;3,5H,4,6H2,1-2H3;3-4H2,1-2H3;3-4H,1-2H3;6*1-2H3;2*3-4H,1H3;2H,1H3/b;;;5-3+;;;;;;;;;;;
InChIKeyNMGVCSCNBDPBNS-ZLYAVIHFSA-N
XLogP17.79
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.16
LogP ≤ 517.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butane;but-2-ene;bis(1,4-dimethylcyclohexene);ethane;hexane;(E)-hex-2-ene;methanol;methylboronic acid with MolForge

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Launch Full Analysis

Related Compounds

1,4-dimethyl(113C)cyclohexene
CID 11018826
4-hex-4-enyl-1-methylcyclohexene
CID 173420371
hexane;(Z)-hex-2-ene
CID 159343029
butane;ethane;(E)-hex-2-ene
CID 143010099
1,4-dimethylcyclohexane;ethane;2-(4-methylcyclohex-3-en-1-yl)propan-1-ol;2-methylheptan-1-ol
CID 145154726
1,4-dimethylcyclohexane;1,4-dimethylcyclohexene;3,6-dimethylcyclohexene;methane
CID 142414461
4-dec-1-en-2-yl-1-methylcyclohexene
CID 71334029
(4R)-4-dec-1-en-2-yl-1-methylcyclohexene
CID 71355646
ethane;(E)-hex-2-ene
CID 142405633
(1R)-N-butyl-4-methylcyclohex-3-en-1-amine
CID 89370535
1,4-dimethylcyclohexene;2,5-dimethyloxane
CID 143612345
hept-2-ene;methanol
CID 135236025

Frequently Asked Questions

What is the IUPAC name of butane;but-2-ene;bis(1,4-dimethylcyclohexene);ethane;hexane;(E)-hex-2-ene;methanol;methylboronic acid?
The IUPAC name of butane;but-2-ene;bis(1,4-dimethylcyclohexene);ethane;hexane;(E)-hex-2-ene;methanol;methylboronic acid (CID 159821324) is butane;but-2-ene;bis(1,4-dimethylcyclohexene);ethane;hexane;(E)-hex-2-ene;methanol;methylboronic acid.
What is the SMILES notation for butane;but-2-ene;bis(1,4-dimethylcyclohexene);ethane;hexane;(E)-hex-2-ene;methanol;methylboronic acid?
The canonical SMILES for butane;but-2-ene;bis(1,4-dimethylcyclohexene);ethane;hexane;(E)-hex-2-ene;methanol;methylboronic acid is C/C=C/CCC.CB(O)O.CB(O)O.CC.CC.CC.CC.CC.CC.CC1=CCC(C)CC1.CC1=CCC(C)CC1.CC=CC.CCCC.CCCCCC.CO.
What is the InChIKey of butane;but-2-ene;bis(1,4-dimethylcyclohexene);ethane;hexane;(E)-hex-2-ene;methanol;methylboronic acid?
The InChIKey is NMGVCSCNBDPBNS-ZLYAVIHFSA-N. The full InChI is InChI=1S/2C8H14.C6H14.C6H12.C4H10.C4H8.6C2H6.2CH5BO2.CH4O/c2*1-7-3-5-8(2)6-4-7;2*1-3-5-6-4-2;2*1-3-4-2;6*1-2;2*1-2(3)4;1-2/h2*3,8H,4-6H2,1-2H3;3-6H2,1-2H3;3,5H,4,6H2,1-2H3;3-4H2,1-2H3;3-4H,1-2H3;6*1-2H3;2*3-4H,1H3;2H,1H3/b;;;5-3+;;;;;;;;;;;.
What are the key properties of butane;but-2-ene;bis(1,4-dimethylcyclohexene);ethane;hexane;(E)-hex-2-ene;methanol;methylboronic acid?
butane;but-2-ene;bis(1,4-dimethylcyclohexene);ethane;hexane;(E)-hex-2-ene;methanol;methylboronic acid has a molecular weight of 837.16 g/mol, XLogP of 17.79, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butane;but-2-ene;bis(1,4-dimethylcyclohexene);ethane;hexane;(E)-hex-2-ene;methanol;methylboronic acid is sourced from PubChem (CID 159821324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).