1-(dimethylamino)propan-2-yl (Z)-2-(2-ethylhexyl)hexadec-9-enoate

C29H57NO2 — CID 175625014

IUPAC1-(dimethylamino)propan-2-yl (Z)-2-(2-ethylhexyl)hexadec-9-enoate
SMILESCCCCCC/C=C\CCCCCCC(CC(CC)CCCC)C(=O)OC(C)CN(C)C
InChIInChI=1S/C29H57NO2/c1-7-10-12-13-14-15-16-17-18-19-20-21-23-28(24-27(9-3)22-11-8-2)29(31)32-26(4)25-30(5)6/h15-16,26-28H,7-14,17-25H2,1-6H3/b16-15-
InChIKeyFKKYILLHVOSVJR-NXVVXOECSA-N
MW451.78 g/mol
LogP8.57
Rot. Bonds22

About 1-(dimethylamino)propan-2-yl (Z)-2-(2-ethylhexyl)hexadec-9-enoate

1-(dimethylamino)propan-2-yl (Z)-2-(2-ethylhexyl)hexadec-9-enoate (PubChem CID 175625014) has the molecular formula C29H57NO2 and a molecular weight of 451.78 g/mol. Its IUPAC name is 1-(dimethylamino)propan-2-yl (Z)-2-(2-ethylhexyl)hexadec-9-enoate.

Molecular Properties

Compound Name1-(dimethylamino)propan-2-yl (Z)-2-(2-ethylhexyl)hexadec-9-enoate
PubChem CID175625014
Molecular FormulaC29H57NO2
Molecular Weight451.78 g/mol
Exact Mass451.44
IUPAC Name1-(dimethylamino)propan-2-yl (Z)-2-(2-ethylhexyl)hexadec-9-enoate
SMILESCCCCCC/C=C\CCCCCCC(CC(CC)CCCC)C(=O)OC(C)CN(C)C
InChIInChI=1S/C29H57NO2/c1-7-10-12-13-14-15-16-17-18-19-20-21-23-28(24-27(9-3)22-11-8-2)29(31)32-26(4)25-30(5)6/h15-16,26-28H,7-14,17-25H2,1-6H3/b16-15-
InChIKeyFKKYILLHVOSVJR-NXVVXOECSA-N
XLogP8.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.78
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(dimethylamino)-2-methylpropanoyl]oxybutan-2-yl (E)-2-methylpentadec-8-enoate
CID 11374052
(9Z,12Z,15Z)-2-(2-ethylhexyl)octadeca-9,12,15-trienoic acid
CID 87559668
methyl (Z)-21-[(dimethylamino)methyl]nonacos-9-enoate
CID 71678812
4-ethyl-2-hexyloctanoic acid
CID 23205425
pentan-2-yl 2-butyloctanoate
CID 126658986
2-hexadecyloctadec-9-enoyl 2-hexadecyloctadec-9-enoate
CID 173425586
20-[(dimethylamino)methyl]octatriaconta-9,29-dien-19-yl carbamate
CID 154144379
16-ethyldocos-10-ene
CID 91389222
(E)-19-ethylhexacos-12-ene
CID 173194168
16-ethylhenicos-6-ene
CID 173194293
(E)-14-ethylnonadec-7-ene
CID 173194393
(E)-5,22-diethylhexacos-11-ene
CID 173194569

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)propan-2-yl (Z)-2-(2-ethylhexyl)hexadec-9-enoate?
The IUPAC name of 1-(dimethylamino)propan-2-yl (Z)-2-(2-ethylhexyl)hexadec-9-enoate (CID 175625014) is 1-(dimethylamino)propan-2-yl (Z)-2-(2-ethylhexyl)hexadec-9-enoate.
What is the SMILES notation for 1-(dimethylamino)propan-2-yl (Z)-2-(2-ethylhexyl)hexadec-9-enoate?
The canonical SMILES for 1-(dimethylamino)propan-2-yl (Z)-2-(2-ethylhexyl)hexadec-9-enoate is CCCCCC/C=C\CCCCCCC(CC(CC)CCCC)C(=O)OC(C)CN(C)C.
What is the InChIKey of 1-(dimethylamino)propan-2-yl (Z)-2-(2-ethylhexyl)hexadec-9-enoate?
The InChIKey is FKKYILLHVOSVJR-NXVVXOECSA-N. The full InChI is InChI=1S/C29H57NO2/c1-7-10-12-13-14-15-16-17-18-19-20-21-23-28(24-27(9-3)22-11-8-2)29(31)32-26(4)25-30(5)6/h15-16,26-28H,7-14,17-25H2,1-6H3/b16-15-.
What are the key properties of 1-(dimethylamino)propan-2-yl (Z)-2-(2-ethylhexyl)hexadec-9-enoate?
1-(dimethylamino)propan-2-yl (Z)-2-(2-ethylhexyl)hexadec-9-enoate has a molecular weight of 451.78 g/mol, XLogP of 8.57, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)propan-2-yl (Z)-2-(2-ethylhexyl)hexadec-9-enoate is sourced from PubChem (CID 175625014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).