methanol;1-methyl-4-[(Z)-6-methylidenenon-4-en-2-yl]cyclohexa-1,3-diene;4-[1-(6-propylcyclohexa-2,4-dien-1-yl)ethyl]-2,3-dihydroborinine

C34H53BO — CID 143311198

IUPACmethanol;1-methyl-4-[(Z)-6-methylidenenon-4-en-2-yl]cyclohexa-1,3-diene;4-[1-(6-propylcyclohexa-2,4-dien-1-yl)ethyl]-2,3-dihydroborinine
SMILESC=C(/C=C\CC(C)C1=CC=C(C)CC1)CCC.CCCC1C=CC=CC1C(C)C1=CC=BCC1.CO
InChIInChI=1S/C17H26.C16H23B.CH4O/c1-5-7-14(2)8-6-9-16(4)17-12-10-15(3)11-13-17;1-3-6-15-7-4-5-8-16(15)13(2)14-9-11-17-12-10-14;1-2/h6,8,10,12,16H,2,5,7,9,11,13H2,1,3-4H3;4-5,7-9,11,13,15-16H,3,6,10,12H2,1-2H3;2H,1H3/b8-6-;;
InChIKeyTWTVGXFGKXGVEJ-OTDBEEGXSA-N
MW488.61 g/mol
LogP9.24
Rot. Bonds10

About methanol;1-methyl-4-[(Z)-6-methylidenenon-4-en-2-yl]cyclohexa-1,3-diene;4-[1-(6-propylcyclohexa-2,4-dien-1-yl)ethyl]-2,3-dihydroborinine

methanol;1-methyl-4-[(Z)-6-methylidenenon-4-en-2-yl]cyclohexa-1,3-diene;4-[1-(6-propylcyclohexa-2,4-dien-1-yl)ethyl]-2,3-dihydroborinine (PubChem CID 143311198) has the molecular formula C34H53BO and a molecular weight of 488.61 g/mol. Its IUPAC name is methanol;1-methyl-4-[(Z)-6-methylidenenon-4-en-2-yl]cyclohexa-1,3-diene;4-[1-(6-propylcyclohexa-2,4-dien-1-yl)ethyl]-2,3-dihydroborinine.

Molecular Properties

Compound Namemethanol;1-methyl-4-[(Z)-6-methylidenenon-4-en-2-yl]cyclohexa-1,3-diene;4-[1-(6-propylcyclohexa-2,4-dien-1-yl)ethyl]-2,3-dihydroborinine
PubChem CID143311198
Molecular FormulaC34H53BO
Molecular Weight488.61 g/mol
Exact Mass488.42
IUPAC Namemethanol;1-methyl-4-[(Z)-6-methylidenenon-4-en-2-yl]cyclohexa-1,3-diene;4-[1-(6-propylcyclohexa-2,4-dien-1-yl)ethyl]-2,3-dihydroborinine
SMILESC=C(/C=C\CC(C)C1=CC=C(C)CC1)CCC.CCCC1C=CC=CC1C(C)C1=CC=BCC1.CO
InChIInChI=1S/C17H26.C16H23B.CH4O/c1-5-7-14(2)8-6-9-16(4)17-12-10-15(3)11-13-17;1-3-6-15-7-4-5-8-16(15)13(2)14-9-11-17-12-10-14;1-2/h6,8,10,12,16H,2,5,7,9,11,13H2,1,3-4H3;4-5,7-9,11,13,15-16H,3,6,10,12H2,1-2H3;2H,1H3/b8-6-;;
InChIKeyTWTVGXFGKXGVEJ-OTDBEEGXSA-N
XLogP9.24
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.61
LogP ≤ 59.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methanol;1-methyl-4-[(Z)-6-methylidenenon-4-en-2-yl]cyclohexa-1,3-diene;4-[1-(6-propylcyclohexa-2,4-dien-1-yl)ethyl]-2,3-dihydroborinine?
The IUPAC name of methanol;1-methyl-4-[(Z)-6-methylidenenon-4-en-2-yl]cyclohexa-1,3-diene;4-[1-(6-propylcyclohexa-2,4-dien-1-yl)ethyl]-2,3-dihydroborinine (CID 143311198) is methanol;1-methyl-4-[(Z)-6-methylidenenon-4-en-2-yl]cyclohexa-1,3-diene;4-[1-(6-propylcyclohexa-2,4-dien-1-yl)ethyl]-2,3-dihydroborinine.
What is the SMILES notation for methanol;1-methyl-4-[(Z)-6-methylidenenon-4-en-2-yl]cyclohexa-1,3-diene;4-[1-(6-propylcyclohexa-2,4-dien-1-yl)ethyl]-2,3-dihydroborinine?
The canonical SMILES for methanol;1-methyl-4-[(Z)-6-methylidenenon-4-en-2-yl]cyclohexa-1,3-diene;4-[1-(6-propylcyclohexa-2,4-dien-1-yl)ethyl]-2,3-dihydroborinine is C=C(/C=C\CC(C)C1=CC=C(C)CC1)CCC.CCCC1C=CC=CC1C(C)C1=CC=BCC1.CO.
What is the InChIKey of methanol;1-methyl-4-[(Z)-6-methylidenenon-4-en-2-yl]cyclohexa-1,3-diene;4-[1-(6-propylcyclohexa-2,4-dien-1-yl)ethyl]-2,3-dihydroborinine?
The InChIKey is TWTVGXFGKXGVEJ-OTDBEEGXSA-N. The full InChI is InChI=1S/C17H26.C16H23B.CH4O/c1-5-7-14(2)8-6-9-16(4)17-12-10-15(3)11-13-17;1-3-6-15-7-4-5-8-16(15)13(2)14-9-11-17-12-10-14;1-2/h6,8,10,12,16H,2,5,7,9,11,13H2,1,3-4H3;4-5,7-9,11,13,15-16H,3,6,10,12H2,1-2H3;2H,1H3/b8-6-;;.
What are the key properties of methanol;1-methyl-4-[(Z)-6-methylidenenon-4-en-2-yl]cyclohexa-1,3-diene;4-[1-(6-propylcyclohexa-2,4-dien-1-yl)ethyl]-2,3-dihydroborinine?
methanol;1-methyl-4-[(Z)-6-methylidenenon-4-en-2-yl]cyclohexa-1,3-diene;4-[1-(6-propylcyclohexa-2,4-dien-1-yl)ethyl]-2,3-dihydroborinine has a molecular weight of 488.61 g/mol, XLogP of 9.24, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;1-methyl-4-[(Z)-6-methylidenenon-4-en-2-yl]cyclohexa-1,3-diene;4-[1-(6-propylcyclohexa-2,4-dien-1-yl)ethyl]-2,3-dihydroborinine is sourced from PubChem (CID 143311198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).