acetylene;2,3-dimethylbuta-1,3-diene;1-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-2-methylcyclohexene;ethane;3-methylhexane;methylphosphane;2-methylpropane;pentane;prop-1-ene;toluene

C54H107P — CID 155725999

IUPACacetylene;2,3-dimethylbuta-1,3-diene;1-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-2-methylcyclohexene;ethane;3-methylhexane;methylphosphane;2-methylpropane;pentane;prop-1-ene;toluene
SMILESC#C.C=C(C)/C(C)=C\C1=C(C)CCCC1.C=C(C)C(=C)C.C=CC.CC.CC.CC.CC(C)C.CCCC(C)CC.CCCCC.CP.Cc1ccccc1
InChIInChI=1S/C13H20.C7H8.C7H16.C6H10.C5H12.C4H10.C3H6.3C2H6.C2H2.CH5P/c1-10(2)12(4)9-13-8-6-5-7-11(13)3;1-7-5-3-2-4-6-7;1-4-6-7(3)5-2;1-5(2)6(3)4;1-3-5-4-2;1-4(2)3;1-3-2;5*1-2/h9H,1,5-8H2,2-4H3;2-6H,1H3;7H,4-6H2,1-3H3;1,3H2,2,4H3;3-5H2,1-2H3;4H,1-3H3;3H,1H2,2H3;3*1-2H3;1-2H;2H2,1H3/b12-9-;;;;;;;;;;;
InChIKeyKMVJGSQYSQLRMR-ZHBBSMAESA-N
MW787.42 g/mol
LogP20.24
Rot. Bonds8

About acetylene;2,3-dimethylbuta-1,3-diene;1-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-2-methylcyclohexene;ethane;3-methylhexane;methylphosphane;2-methylpropane;pentane;prop-1-ene;toluene

acetylene;2,3-dimethylbuta-1,3-diene;1-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-2-methylcyclohexene;ethane;3-methylhexane;methylphosphane;2-methylpropane;pentane;prop-1-ene;toluene (PubChem CID 155725999) has the molecular formula C54H107P and a molecular weight of 787.42 g/mol. Its IUPAC name is acetylene;2,3-dimethylbuta-1,3-diene;1-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-2-methylcyclohexene;ethane;3-methylhexane;methylphosphane;2-methylpropane;pentane;prop-1-ene;toluene.

Molecular Properties

Compound Nameacetylene;2,3-dimethylbuta-1,3-diene;1-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-2-methylcyclohexene;ethane;3-methylhexane;methylphosphane;2-methylpropane;pentane;prop-1-ene;toluene
PubChem CID155725999
Molecular FormulaC54H107P
Molecular Weight787.42 g/mol
Exact Mass786.81
IUPAC Nameacetylene;2,3-dimethylbuta-1,3-diene;1-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-2-methylcyclohexene;ethane;3-methylhexane;methylphosphane;2-methylpropane;pentane;prop-1-ene;toluene
SMILESC#C.C=C(C)/C(C)=C\C1=C(C)CCCC1.C=C(C)C(=C)C.C=CC.CC.CC.CC.CC(C)C.CCCC(C)CC.CCCCC.CP.Cc1ccccc1
InChIInChI=1S/C13H20.C7H8.C7H16.C6H10.C5H12.C4H10.C3H6.3C2H6.C2H2.CH5P/c1-10(2)12(4)9-13-8-6-5-7-11(13)3;1-7-5-3-2-4-6-7;1-4-6-7(3)5-2;1-5(2)6(3)4;1-3-5-4-2;1-4(2)3;1-3-2;5*1-2/h9H,1,5-8H2,2-4H3;2-6H,1H3;7H,4-6H2,1-3H3;1,3H2,2,4H3;3-5H2,1-2H3;4H,1-3H3;3H,1H2,2H3;3*1-2H3;1-2H;2H2,1H3/b12-9-;;;;;;;;;;;
InChIKeyKMVJGSQYSQLRMR-ZHBBSMAESA-N
XLogP20.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.42
LogP ≤ 520.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetylene;2,3-dimethylbuta-1,3-diene;1-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-2-methylcyclohexene;ethane;3-methylhexane;methylphosphane;2-methylpropane;pentane;prop-1-ene;toluene?
The IUPAC name of acetylene;2,3-dimethylbuta-1,3-diene;1-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-2-methylcyclohexene;ethane;3-methylhexane;methylphosphane;2-methylpropane;pentane;prop-1-ene;toluene (CID 155725999) is acetylene;2,3-dimethylbuta-1,3-diene;1-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-2-methylcyclohexene;ethane;3-methylhexane;methylphosphane;2-methylpropane;pentane;prop-1-ene;toluene.
What is the SMILES notation for acetylene;2,3-dimethylbuta-1,3-diene;1-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-2-methylcyclohexene;ethane;3-methylhexane;methylphosphane;2-methylpropane;pentane;prop-1-ene;toluene?
The canonical SMILES for acetylene;2,3-dimethylbuta-1,3-diene;1-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-2-methylcyclohexene;ethane;3-methylhexane;methylphosphane;2-methylpropane;pentane;prop-1-ene;toluene is C#C.C=C(C)/C(C)=C\C1=C(C)CCCC1.C=C(C)C(=C)C.C=CC.CC.CC.CC.CC(C)C.CCCC(C)CC.CCCCC.CP.Cc1ccccc1.
What is the InChIKey of acetylene;2,3-dimethylbuta-1,3-diene;1-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-2-methylcyclohexene;ethane;3-methylhexane;methylphosphane;2-methylpropane;pentane;prop-1-ene;toluene?
The InChIKey is KMVJGSQYSQLRMR-ZHBBSMAESA-N. The full InChI is InChI=1S/C13H20.C7H8.C7H16.C6H10.C5H12.C4H10.C3H6.3C2H6.C2H2.CH5P/c1-10(2)12(4)9-13-8-6-5-7-11(13)3;1-7-5-3-2-4-6-7;1-4-6-7(3)5-2;1-5(2)6(3)4;1-3-5-4-2;1-4(2)3;1-3-2;5*1-2/h9H,1,5-8H2,2-4H3;2-6H,1H3;7H,4-6H2,1-3H3;1,3H2,2,4H3;3-5H2,1-2H3;4H,1-3H3;3H,1H2,2H3;3*1-2H3;1-2H;2H2,1H3/b12-9-;;;;;;;;;;;.
What are the key properties of acetylene;2,3-dimethylbuta-1,3-diene;1-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-2-methylcyclohexene;ethane;3-methylhexane;methylphosphane;2-methylpropane;pentane;prop-1-ene;toluene?
acetylene;2,3-dimethylbuta-1,3-diene;1-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-2-methylcyclohexene;ethane;3-methylhexane;methylphosphane;2-methylpropane;pentane;prop-1-ene;toluene has a molecular weight of 787.42 g/mol, XLogP of 20.24, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;2,3-dimethylbuta-1,3-diene;1-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-2-methylcyclohexene;ethane;3-methylhexane;methylphosphane;2-methylpropane;pentane;prop-1-ene;toluene is sourced from PubChem (CID 155725999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).