ethene;2-methylheptane;2-[(9-methyl-8-methylidenenonadecyl)-[(9Z,11E)-11-methyltrideca-9,11-dienyl]amino]ethanol

C47H93NO — CID 142378861

IUPACethene;2-methylheptane;2-[(9-methyl-8-methylidenenonadecyl)-[(9Z,11E)-11-methyltrideca-9,11-dienyl]amino]ethanol
SMILESC=C.C=C(CCCCCCCN(CCO)CCCCCCCC/C=C\C(C)=C\C)C(C)CCCCCCCCCC.CCCCCC(C)C
InChIInChI=1S/C37H71NO.C8H18.C2H4/c1-6-8-9-10-11-15-19-24-29-36(4)37(5)30-25-20-17-22-27-32-38(33-34-39)31-26-21-16-13-12-14-18-23-28-35(3)7-2;1-4-5-6-7-8(2)3;1-2/h7,23,28,36,39H,5-6,8-22,24-27,29-34H2,1-4H3;8H,4-7H2,1-3H3;1-2H2/b28-23-,35-7+;;
InChIKeyPNZPOIJGJIPPAR-JTMMMYHFSA-N
MW688.27 g/mol
LogP15.62
Rot. Bonds34

About ethene;2-methylheptane;2-[(9-methyl-8-methylidenenonadecyl)-[(9Z,11E)-11-methyltrideca-9,11-dienyl]amino]ethanol

ethene;2-methylheptane;2-[(9-methyl-8-methylidenenonadecyl)-[(9Z,11E)-11-methyltrideca-9,11-dienyl]amino]ethanol (PubChem CID 142378861) has the molecular formula C47H93NO and a molecular weight of 688.27 g/mol. Its IUPAC name is ethene;2-methylheptane;2-[(9-methyl-8-methylidenenonadecyl)-[(9Z,11E)-11-methyltrideca-9,11-dienyl]amino]ethanol.

Molecular Properties

Compound Nameethene;2-methylheptane;2-[(9-methyl-8-methylidenenonadecyl)-[(9Z,11E)-11-methyltrideca-9,11-dienyl]amino]ethanol
PubChem CID142378861
Molecular FormulaC47H93NO
Molecular Weight688.27 g/mol
Exact Mass687.73
IUPAC Nameethene;2-methylheptane;2-[(9-methyl-8-methylidenenonadecyl)-[(9Z,11E)-11-methyltrideca-9,11-dienyl]amino]ethanol
SMILESC=C.C=C(CCCCCCCN(CCO)CCCCCCCC/C=C\C(C)=C\C)C(C)CCCCCCCCCC.CCCCCC(C)C
InChIInChI=1S/C37H71NO.C8H18.C2H4/c1-6-8-9-10-11-15-19-24-29-36(4)37(5)30-25-20-17-22-27-32-38(33-34-39)31-26-21-16-13-12-14-18-23-28-35(3)7-2;1-4-5-6-7-8(2)3;1-2/h7,23,28,36,39H,5-6,8-22,24-27,29-34H2,1-4H3;8H,4-7H2,1-3H3;1-2H2/b28-23-,35-7+;;
InChIKeyPNZPOIJGJIPPAR-JTMMMYHFSA-N
XLogP15.62
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.27
LogP ≤ 515.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethene;2-methylheptane;2-[(9-methyl-8-methylidenenonadecyl)-[(9Z,11E)-11-methyltrideca-9,11-dienyl]amino]ethanol?
The IUPAC name of ethene;2-methylheptane;2-[(9-methyl-8-methylidenenonadecyl)-[(9Z,11E)-11-methyltrideca-9,11-dienyl]amino]ethanol (CID 142378861) is ethene;2-methylheptane;2-[(9-methyl-8-methylidenenonadecyl)-[(9Z,11E)-11-methyltrideca-9,11-dienyl]amino]ethanol.
What is the SMILES notation for ethene;2-methylheptane;2-[(9-methyl-8-methylidenenonadecyl)-[(9Z,11E)-11-methyltrideca-9,11-dienyl]amino]ethanol?
The canonical SMILES for ethene;2-methylheptane;2-[(9-methyl-8-methylidenenonadecyl)-[(9Z,11E)-11-methyltrideca-9,11-dienyl]amino]ethanol is C=C.C=C(CCCCCCCN(CCO)CCCCCCCC/C=C\C(C)=C\C)C(C)CCCCCCCCCC.CCCCCC(C)C.
What is the InChIKey of ethene;2-methylheptane;2-[(9-methyl-8-methylidenenonadecyl)-[(9Z,11E)-11-methyltrideca-9,11-dienyl]amino]ethanol?
The InChIKey is PNZPOIJGJIPPAR-JTMMMYHFSA-N. The full InChI is InChI=1S/C37H71NO.C8H18.C2H4/c1-6-8-9-10-11-15-19-24-29-36(4)37(5)30-25-20-17-22-27-32-38(33-34-39)31-26-21-16-13-12-14-18-23-28-35(3)7-2;1-4-5-6-7-8(2)3;1-2/h7,23,28,36,39H,5-6,8-22,24-27,29-34H2,1-4H3;8H,4-7H2,1-3H3;1-2H2/b28-23-,35-7+;;.
What are the key properties of ethene;2-methylheptane;2-[(9-methyl-8-methylidenenonadecyl)-[(9Z,11E)-11-methyltrideca-9,11-dienyl]amino]ethanol?
ethene;2-methylheptane;2-[(9-methyl-8-methylidenenonadecyl)-[(9Z,11E)-11-methyltrideca-9,11-dienyl]amino]ethanol has a molecular weight of 688.27 g/mol, XLogP of 15.62, 34 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;2-methylheptane;2-[(9-methyl-8-methylidenenonadecyl)-[(9Z,11E)-11-methyltrideca-9,11-dienyl]amino]ethanol is sourced from PubChem (CID 142378861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).