1-[3-[(dimethylamino)methyl]-5-[(Z)-14-methyl-3-methylidenenonadec-11-enyl]phenoxy]-4-octyldodecan-2-one

C50H89NO2 — CID 139438415

About 1-[3-[(dimethylamino)methyl]-5-[(Z)-14-methyl-3-methylidenenonadec-11-enyl]phenoxy]-4-octyldodecan-2-one

1-[3-[(dimethylamino)methyl]-5-[(Z)-14-methyl-3-methylidenenonadec-11-enyl]phenoxy]-4-octyldodecan-2-one (PubChem CID 139438415) has the molecular formula C50H89NO2 and a molecular weight of 736.27 g/mol. Its IUPAC name is 1-[3-[(dimethylamino)methyl]-5-[(Z)-14-methyl-3-methylidenenonadec-11-enyl]phenoxy]-4-octyldodecan-2-one.

Molecular Properties

• Compound Name: 1-[3-[(dimethylamino)methyl]-5-[(Z)-14-methyl-3-methylidenenonadec-11-enyl]phenoxy]-4-octyldodecan-2-one
• PubChem CID: 139438415
• Molecular Formula: C50H89NO2
• Molecular Weight: 736.27 g/mol
• Exact Mass: 735.69
• IUPAC Name: 1-[3-[(dimethylamino)methyl]-5-[(Z)-14-methyl-3-methylidenenonadec-11-enyl]phenoxy]-4-octyldodecan-2-one
• SMILES: C=C(CCCCCCC/C=C\CC(C)CCCCC)CCc1cc(CN(C)C)cc(OCC(=O)CC(CCCCCCCC)CCCCCCCC)c1
• InChI: InChI=1S/C50H89NO2/c1-8-11-14-16-24-29-34-46(35-30-25-17-15-12-9-2)39-49(52)43-53-50-40-47(38-48(41-50)42-51(6)7)37-36-45(5)33-28-23-21-19-18-20-22-27-32-44(4)31-26-13-10-3/h22,27,38,40-41,44,46H,5,8-21,23-26,28-37,39,42-43H2,1-4,6-7H3/b27-22-
• InChIKey: QANJPCKEYULUEE-QYQHSDTDSA-N
• XLogP: 15.59
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 38
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.27
LogP ≤ 5	15.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(dimethylamino)methyl]-5-[(Z)-14-methyl-3-methylidenenonadec-11-enyl]phenoxy]-4-octyldodecan-2-one?

The IUPAC name of 1-[3-[(dimethylamino)methyl]-5-[(Z)-14-methyl-3-methylidenenonadec-11-enyl]phenoxy]-4-octyldodecan-2-one (CID 139438415) is 1-[3-[(dimethylamino)methyl]-5-[(Z)-14-methyl-3-methylidenenonadec-11-enyl]phenoxy]-4-octyldodecan-2-one.

What is the SMILES notation for 1-[3-[(dimethylamino)methyl]-5-[(Z)-14-methyl-3-methylidenenonadec-11-enyl]phenoxy]-4-octyldodecan-2-one?

The canonical SMILES for 1-[3-[(dimethylamino)methyl]-5-[(Z)-14-methyl-3-methylidenenonadec-11-enyl]phenoxy]-4-octyldodecan-2-one is C=C(CCCCCCC/C=C\CC(C)CCCCC)CCc1cc(CN(C)C)cc(OCC(=O)CC(CCCCCCCC)CCCCCCCC)c1.

What is the InChIKey of 1-[3-[(dimethylamino)methyl]-5-[(Z)-14-methyl-3-methylidenenonadec-11-enyl]phenoxy]-4-octyldodecan-2-one?

The InChIKey is QANJPCKEYULUEE-QYQHSDTDSA-N. The full InChI is InChI=1S/C50H89NO2/c1-8-11-14-16-24-29-34-46(35-30-25-17-15-12-9-2)39-49(52)43-53-50-40-47(38-48(41-50)42-51(6)7)37-36-45(5)33-28-23-21-19-18-20-22-27-32-44(4)31-26-13-10-3/h22,27,38,40-41,44,46H,5,8-21,23-26,28-37,39,42-43H2,1-4,6-7H3/b27-22-.

What are the key properties of 1-[3-[(dimethylamino)methyl]-5-[(Z)-14-methyl-3-methylidenenonadec-11-enyl]phenoxy]-4-octyldodecan-2-one?

1-[3-[(dimethylamino)methyl]-5-[(Z)-14-methyl-3-methylidenenonadec-11-enyl]phenoxy]-4-octyldodecan-2-one has a molecular weight of 736.27 g/mol, XLogP of 15.59, 38 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(dimethylamino)methyl]-5-[(Z)-14-methyl-3-methylidenenonadec-11-enyl]phenoxy]-4-octyldodecan-2-one is sourced from PubChem (CID 139438415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).