(Z)-1-(dimethylamino)-6-[(9Z,11E)-heptadeca-9,11-dienyl]tetracos-15-en-5-one

C43H81NO — CID 170127626

IUPAC(Z)-1-(dimethylamino)-6-[(9Z,11E)-heptadeca-9,11-dienyl]tetracos-15-en-5-one
SMILESCCCCC/C=C/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)C(=O)CCCCN(C)C
InChIInChI=1S/C43H81NO/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-42(43(45)40-36-37-41-44(3)4)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h14,16,18-21,42H,5-13,15,17,22-41H2,1-4H3/b16-14+,20-18-,21-19-
InChIKeyDJGVZNYDCYTCEB-IYDSANMQSA-N
MW628.13 g/mol
LogP14.14
Rot. Bonds36

About (Z)-1-(dimethylamino)-6-[(9Z,11E)-heptadeca-9,11-dienyl]tetracos-15-en-5-one

(Z)-1-(dimethylamino)-6-[(9Z,11E)-heptadeca-9,11-dienyl]tetracos-15-en-5-one (PubChem CID 170127626) has the molecular formula C43H81NO and a molecular weight of 628.13 g/mol. Its IUPAC name is (Z)-1-(dimethylamino)-6-[(9Z,11E)-heptadeca-9,11-dienyl]tetracos-15-en-5-one.

Molecular Properties

Compound Name(Z)-1-(dimethylamino)-6-[(9Z,11E)-heptadeca-9,11-dienyl]tetracos-15-en-5-one
PubChem CID170127626
Molecular FormulaC43H81NO
Molecular Weight628.13 g/mol
Exact Mass627.63
IUPAC Name(Z)-1-(dimethylamino)-6-[(9Z,11E)-heptadeca-9,11-dienyl]tetracos-15-en-5-one
SMILESCCCCC/C=C/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)C(=O)CCCCN(C)C
InChIInChI=1S/C43H81NO/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-42(43(45)40-36-37-41-44(3)4)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h14,16,18-21,42H,5-13,15,17,22-41H2,1-4H3/b16-14+,20-18-,21-19-
InChIKeyDJGVZNYDCYTCEB-IYDSANMQSA-N
XLogP14.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.13
LogP ≤ 514.14
H-Bond Donors ≤ 50
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 (Z)-1-(dimethylamino)-6-[(9Z,11E)-heptadeca-9,11-dienyl]tetracos-15-en-5-one?
The IUPAC name of (Z)-1-(dimethylamino)-6-[(9Z,11E)-heptadeca-9,11-dienyl]tetracos-15-en-5-one (CID 170127626) is (Z)-1-(dimethylamino)-6-[(9Z,11E)-heptadeca-9,11-dienyl]tetracos-15-en-5-one.
What is the SMILES notation for (Z)-1-(dimethylamino)-6-[(9Z,11E)-heptadeca-9,11-dienyl]tetracos-15-en-5-one?
The canonical SMILES for (Z)-1-(dimethylamino)-6-[(9Z,11E)-heptadeca-9,11-dienyl]tetracos-15-en-5-one is CCCCC/C=C/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)C(=O)CCCCN(C)C.
What is the InChIKey of (Z)-1-(dimethylamino)-6-[(9Z,11E)-heptadeca-9,11-dienyl]tetracos-15-en-5-one?
The InChIKey is DJGVZNYDCYTCEB-IYDSANMQSA-N. The full InChI is InChI=1S/C43H81NO/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-42(43(45)40-36-37-41-44(3)4)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h14,16,18-21,42H,5-13,15,17,22-41H2,1-4H3/b16-14+,20-18-,21-19-.
What are the key properties of (Z)-1-(dimethylamino)-6-[(9Z,11E)-heptadeca-9,11-dienyl]tetracos-15-en-5-one?
(Z)-1-(dimethylamino)-6-[(9Z,11E)-heptadeca-9,11-dienyl]tetracos-15-en-5-one has a molecular weight of 628.13 g/mol, XLogP of 14.14, 36 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(dimethylamino)-6-[(9Z,11E)-heptadeca-9,11-dienyl]tetracos-15-en-5-one is sourced from PubChem (CID 170127626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).