(Z)-18-[2-(dimethylamino)ethyl]heptacos-7-enal

C31H61NO — CID 169098000

IUPAC(Z)-18-[2-(dimethylamino)ethyl]heptacos-7-enal
SMILESCCCCCCCCCC(CCCCCCCCC/C=C\CCCCCC=O)CCN(C)C
InChIInChI=1S/C31H61NO/c1-4-5-6-7-17-20-23-26-31(28-29-32(2)3)27-24-21-18-15-13-11-9-8-10-12-14-16-19-22-25-30-33/h10,12,30-31H,4-9,11,13-29H2,1-3H3/b12-10-
InChIKeyIZXHPQGJFBHCOF-BENRWUELSA-N
MW463.84 g/mol
LogP9.91
Rot. Bonds27

About (Z)-18-[2-(dimethylamino)ethyl]heptacos-7-enal

(Z)-18-[2-(dimethylamino)ethyl]heptacos-7-enal (PubChem CID 169098000) has the molecular formula C31H61NO and a molecular weight of 463.84 g/mol. Its IUPAC name is (Z)-18-[2-(dimethylamino)ethyl]heptacos-7-enal.

Molecular Properties

Compound Name(Z)-18-[2-(dimethylamino)ethyl]heptacos-7-enal
PubChem CID169098000
Molecular FormulaC31H61NO
Molecular Weight463.84 g/mol
Exact Mass463.48
IUPAC Name(Z)-18-[2-(dimethylamino)ethyl]heptacos-7-enal
SMILESCCCCCCCCCC(CCCCCCCCC/C=C\CCCCCC=O)CCN(C)C
InChIInChI=1S/C31H61NO/c1-4-5-6-7-17-20-23-26-31(28-29-32(2)3)27-24-21-18-15-13-11-9-8-10-12-14-16-19-22-25-30-33/h10,12,30-31H,4-9,11,13-29H2,1-3H3/b12-10-
InChIKeyIZXHPQGJFBHCOF-BENRWUELSA-N
XLogP9.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.84
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of (Z)-18-[2-(dimethylamino)ethyl]heptacos-7-enal?
The IUPAC name of (Z)-18-[2-(dimethylamino)ethyl]heptacos-7-enal (CID 169098000) is (Z)-18-[2-(dimethylamino)ethyl]heptacos-7-enal.
What is the SMILES notation for (Z)-18-[2-(dimethylamino)ethyl]heptacos-7-enal?
The canonical SMILES for (Z)-18-[2-(dimethylamino)ethyl]heptacos-7-enal is CCCCCCCCCC(CCCCCCCCC/C=C\CCCCCC=O)CCN(C)C.
What is the InChIKey of (Z)-18-[2-(dimethylamino)ethyl]heptacos-7-enal?
The InChIKey is IZXHPQGJFBHCOF-BENRWUELSA-N. The full InChI is InChI=1S/C31H61NO/c1-4-5-6-7-17-20-23-26-31(28-29-32(2)3)27-24-21-18-15-13-11-9-8-10-12-14-16-19-22-25-30-33/h10,12,30-31H,4-9,11,13-29H2,1-3H3/b12-10-.
What are the key properties of (Z)-18-[2-(dimethylamino)ethyl]heptacos-7-enal?
(Z)-18-[2-(dimethylamino)ethyl]heptacos-7-enal has a molecular weight of 463.84 g/mol, XLogP of 9.91, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-18-[2-(dimethylamino)ethyl]heptacos-7-enal is sourced from PubChem (CID 169098000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).