ethane;1-ethynyl-4-[(E)-9-methylundec-9-en-4-yl]benzene;bis(2-methylprop-1-ene)

C32H56 — CID 144727003

IUPACethane;1-ethynyl-4-[(E)-9-methylundec-9-en-4-yl]benzene;bis(2-methylprop-1-ene)
SMILESC#Cc1ccc(C(CCC)CCCC/C(C)=C/C)cc1.C=C(C)C.C=C(C)C.CC.CC
InChIInChI=1S/C20H28.2C4H8.2C2H6/c1-5-10-19(12-9-8-11-17(4)6-2)20-15-13-18(7-3)14-16-20;2*1-4(2)3;2*1-2/h3,6,13-16,19H,5,8-12H2,1-2,4H3;2*1H2,2-3H3;2*1-2H3/b17-6+;;;;
InChIKeyBAXZKSJILWLDRQ-IDXCGAAISA-N
MW440.80 g/mol
LogP11.30
Rot. Bonds8

About ethane;1-ethynyl-4-[(E)-9-methylundec-9-en-4-yl]benzene;bis(2-methylprop-1-ene)

ethane;1-ethynyl-4-[(E)-9-methylundec-9-en-4-yl]benzene;bis(2-methylprop-1-ene) (PubChem CID 144727003) has the molecular formula C32H56 and a molecular weight of 440.80 g/mol. Its IUPAC name is ethane;1-ethynyl-4-[(E)-9-methylundec-9-en-4-yl]benzene;bis(2-methylprop-1-ene).

Molecular Properties

Compound Nameethane;1-ethynyl-4-[(E)-9-methylundec-9-en-4-yl]benzene;bis(2-methylprop-1-ene)
PubChem CID144727003
Molecular FormulaC32H56
Molecular Weight440.80 g/mol
Exact Mass440.44
IUPAC Nameethane;1-ethynyl-4-[(E)-9-methylundec-9-en-4-yl]benzene;bis(2-methylprop-1-ene)
SMILESC#Cc1ccc(C(CCC)CCCC/C(C)=C/C)cc1.C=C(C)C.C=C(C)C.CC.CC
InChIInChI=1S/C20H28.2C4H8.2C2H6/c1-5-10-19(12-9-8-11-17(4)6-2)20-15-13-18(7-3)14-16-20;2*1-4(2)3;2*1-2/h3,6,13-16,19H,5,8-12H2,1-2,4H3;2*1H2,2-3H3;2*1-2H3/b17-6+;;;;
InChIKeyBAXZKSJILWLDRQ-IDXCGAAISA-N
XLogP11.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.80
LogP ≤ 511.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;1-ethynyl-4-[(E)-9-methylundec-9-en-4-yl]benzene;bis(2-methylprop-1-ene)?
The IUPAC name of ethane;1-ethynyl-4-[(E)-9-methylundec-9-en-4-yl]benzene;bis(2-methylprop-1-ene) (CID 144727003) is ethane;1-ethynyl-4-[(E)-9-methylundec-9-en-4-yl]benzene;bis(2-methylprop-1-ene).
What is the SMILES notation for ethane;1-ethynyl-4-[(E)-9-methylundec-9-en-4-yl]benzene;bis(2-methylprop-1-ene)?
The canonical SMILES for ethane;1-ethynyl-4-[(E)-9-methylundec-9-en-4-yl]benzene;bis(2-methylprop-1-ene) is C#Cc1ccc(C(CCC)CCCC/C(C)=C/C)cc1.C=C(C)C.C=C(C)C.CC.CC.
What is the InChIKey of ethane;1-ethynyl-4-[(E)-9-methylundec-9-en-4-yl]benzene;bis(2-methylprop-1-ene)?
The InChIKey is BAXZKSJILWLDRQ-IDXCGAAISA-N. The full InChI is InChI=1S/C20H28.2C4H8.2C2H6/c1-5-10-19(12-9-8-11-17(4)6-2)20-15-13-18(7-3)14-16-20;2*1-4(2)3;2*1-2/h3,6,13-16,19H,5,8-12H2,1-2,4H3;2*1H2,2-3H3;2*1-2H3/b17-6+;;;;.
What are the key properties of ethane;1-ethynyl-4-[(E)-9-methylundec-9-en-4-yl]benzene;bis(2-methylprop-1-ene)?
ethane;1-ethynyl-4-[(E)-9-methylundec-9-en-4-yl]benzene;bis(2-methylprop-1-ene) has a molecular weight of 440.80 g/mol, XLogP of 11.30, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethynyl-4-[(E)-9-methylundec-9-en-4-yl]benzene;bis(2-methylprop-1-ene) is sourced from PubChem (CID 144727003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).