acetaldehyde;methyl nonadecanoate;methyl (E)-nonadec-10-enoate;methyl octadecanoate;methyl (Z)-octadec-9-enoate

C80H156O9 — CID 161011113

IUPACacetaldehyde;methyl nonadecanoate;methyl (E)-nonadec-10-enoate;methyl octadecanoate;methyl (Z)-octadec-9-enoate
SMILESCC=O.CCCCCCCC/C=C/CCCCCCCCC(=O)OC.CCCCCCCC/C=C\CCCCCCCC(=O)OC.CCCCCCCCCCCCCCCCCC(=O)OC.CCCCCCCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C20H40O2.C20H38O2.C19H38O2.C19H36O2.C2H4O/c2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-2;2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2;1-2-3/h3-19H2,1-2H3;10-11H,3-9,12-19H2,1-2H3;3-18H2,1-2H3;10-11H,3-9,12-18H2,1-2H3;2H,1H3/b;11-10+;;11-10-;
InChIKeyTXCYIGSGICMOGC-DVZOLBKTSA-N
MW1262.12 g/mol
LogP26.22
Rot. Bonds64

About acetaldehyde;methyl nonadecanoate;methyl (E)-nonadec-10-enoate;methyl octadecanoate;methyl (Z)-octadec-9-enoate

acetaldehyde;methyl nonadecanoate;methyl (E)-nonadec-10-enoate;methyl octadecanoate;methyl (Z)-octadec-9-enoate (PubChem CID 161011113) has the molecular formula C80H156O9 and a molecular weight of 1262.12 g/mol. Its IUPAC name is acetaldehyde;methyl nonadecanoate;methyl (E)-nonadec-10-enoate;methyl octadecanoate;methyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Nameacetaldehyde;methyl nonadecanoate;methyl (E)-nonadec-10-enoate;methyl octadecanoate;methyl (Z)-octadec-9-enoate
PubChem CID161011113
Molecular FormulaC80H156O9
Molecular Weight1262.12 g/mol
Exact Mass1261.17
IUPAC Nameacetaldehyde;methyl nonadecanoate;methyl (E)-nonadec-10-enoate;methyl octadecanoate;methyl (Z)-octadec-9-enoate
SMILESCC=O.CCCCCCCC/C=C/CCCCCCCCC(=O)OC.CCCCCCCC/C=C\CCCCCCCC(=O)OC.CCCCCCCCCCCCCCCCCC(=O)OC.CCCCCCCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C20H40O2.C20H38O2.C19H38O2.C19H36O2.C2H4O/c2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-2;2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2;1-2-3/h3-19H2,1-2H3;10-11H,3-9,12-19H2,1-2H3;3-18H2,1-2H3;10-11H,3-9,12-18H2,1-2H3;2H,1H3/b;11-10+;;11-10-;
InChIKeyTXCYIGSGICMOGC-DVZOLBKTSA-N
XLogP26.22
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds64
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001262.12
LogP ≤ 526.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (E)-octadec-7-enoate
CID 5364440
methyl (E)-octadec-12-enoate
CID 5364503
methyl (Z)-octadec-9-enoate;phosphane
CID 175307960
methyl dodec-5-enoate
CID 86010951
methyl (E)-hexadec-11-enoate
CID 5364696
methyl (8E,11E)-icosa-8,11-dienoate
CID 5365673
methyl octadeca-6,9-dienoate
CID 549027
methyl icosa-8,11,14-trienoate
CID 519411

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;methyl nonadecanoate;methyl (E)-nonadec-10-enoate;methyl octadecanoate;methyl (Z)-octadec-9-enoate?
The IUPAC name of acetaldehyde;methyl nonadecanoate;methyl (E)-nonadec-10-enoate;methyl octadecanoate;methyl (Z)-octadec-9-enoate (CID 161011113) is acetaldehyde;methyl nonadecanoate;methyl (E)-nonadec-10-enoate;methyl octadecanoate;methyl (Z)-octadec-9-enoate.
What is the SMILES notation for acetaldehyde;methyl nonadecanoate;methyl (E)-nonadec-10-enoate;methyl octadecanoate;methyl (Z)-octadec-9-enoate?
The canonical SMILES for acetaldehyde;methyl nonadecanoate;methyl (E)-nonadec-10-enoate;methyl octadecanoate;methyl (Z)-octadec-9-enoate is CC=O.CCCCCCCC/C=C/CCCCCCCCC(=O)OC.CCCCCCCC/C=C\CCCCCCCC(=O)OC.CCCCCCCCCCCCCCCCCC(=O)OC.CCCCCCCCCCCCCCCCCCC(=O)OC.
What is the InChIKey of acetaldehyde;methyl nonadecanoate;methyl (E)-nonadec-10-enoate;methyl octadecanoate;methyl (Z)-octadec-9-enoate?
The InChIKey is TXCYIGSGICMOGC-DVZOLBKTSA-N. The full InChI is InChI=1S/C20H40O2.C20H38O2.C19H38O2.C19H36O2.C2H4O/c2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-2;2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2;1-2-3/h3-19H2,1-2H3;10-11H,3-9,12-19H2,1-2H3;3-18H2,1-2H3;10-11H,3-9,12-18H2,1-2H3;2H,1H3/b;11-10+;;11-10-;.
What are the key properties of acetaldehyde;methyl nonadecanoate;methyl (E)-nonadec-10-enoate;methyl octadecanoate;methyl (Z)-octadec-9-enoate?
acetaldehyde;methyl nonadecanoate;methyl (E)-nonadec-10-enoate;methyl octadecanoate;methyl (Z)-octadec-9-enoate has a molecular weight of 1262.12 g/mol, XLogP of 26.22, 64 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;methyl nonadecanoate;methyl (E)-nonadec-10-enoate;methyl octadecanoate;methyl (Z)-octadec-9-enoate is sourced from PubChem (CID 161011113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).