(11Z,14Z)-2-[(dimethylamino)methyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol

C41H77NO — CID 134205151

IUPAC(11Z,14Z)-2-[(dimethylamino)methyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CO)(CCCCCCCC/C=C\C/C=C\CCCCC)CN(C)C
InChIInChI=1S/C41H77NO/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(40-43,39-42(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,43H,5-12,17-18,23-40H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyMCQSBHKPNJFHAY-KWXKLSQISA-N
MW600.07 g/mol
LogP12.93
Rot. Bonds33

About (11Z,14Z)-2-[(dimethylamino)methyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol

(11Z,14Z)-2-[(dimethylamino)methyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol (PubChem CID 134205151) has the molecular formula C41H77NO and a molecular weight of 600.07 g/mol. Its IUPAC name is (11Z,14Z)-2-[(dimethylamino)methyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol.

Molecular Properties

Compound Name(11Z,14Z)-2-[(dimethylamino)methyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol
PubChem CID134205151
Molecular FormulaC41H77NO
Molecular Weight600.07 g/mol
Exact Mass599.60
IUPAC Name(11Z,14Z)-2-[(dimethylamino)methyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CO)(CCCCCCCC/C=C\C/C=C\CCCCC)CN(C)C
InChIInChI=1S/C41H77NO/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(40-43,39-42(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,43H,5-12,17-18,23-40H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyMCQSBHKPNJFHAY-KWXKLSQISA-N
XLogP12.93
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.07
LogP ≤ 512.93
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'}

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Frequently Asked Questions

What is the IUPAC name of (11Z,14Z)-2-[(dimethylamino)methyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol?
The IUPAC name of (11Z,14Z)-2-[(dimethylamino)methyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol (CID 134205151) is (11Z,14Z)-2-[(dimethylamino)methyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol.
What is the SMILES notation for (11Z,14Z)-2-[(dimethylamino)methyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol?
The canonical SMILES for (11Z,14Z)-2-[(dimethylamino)methyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol is CCCCC/C=C\C/C=C\CCCCCCCCC(CO)(CCCCCCCC/C=C\C/C=C\CCCCC)CN(C)C.
What is the InChIKey of (11Z,14Z)-2-[(dimethylamino)methyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol?
The InChIKey is MCQSBHKPNJFHAY-KWXKLSQISA-N. The full InChI is InChI=1S/C41H77NO/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(40-43,39-42(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,43H,5-12,17-18,23-40H2,1-4H3/b15-13-,16-14-,21-19-,22-20-.
What are the key properties of (11Z,14Z)-2-[(dimethylamino)methyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol?
(11Z,14Z)-2-[(dimethylamino)methyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol has a molecular weight of 600.07 g/mol, XLogP of 12.93, 33 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (11Z,14Z)-2-[(dimethylamino)methyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol is sourced from PubChem (CID 134205151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).