1-[3-(dimethylamino)-2-methylpropanoyl]oxypropan-2-yl (E)-henicos-11-enoate

C30H57NO4 — CID 11397838

IUPAC1-[3-(dimethylamino)-2-methylpropanoyl]oxypropan-2-yl (E)-henicos-11-enoate
SMILESCCCCCCCCC/C=C/CCCCCCCCCC(=O)OC(C)COC(=O)C(C)CN(C)C
InChIInChI=1S/C30H57NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(32)35-28(3)26-34-30(33)27(2)25-31(4)5/h14-15,27-28H,6-13,16-26H2,1-5H3/b15-14+
InChIKeyLYFGBZUGYZGWRV-CCEZHUSRSA-N
MW495.79 g/mol
LogP7.87
Rot. Bonds24

About 1-[3-(dimethylamino)-2-methylpropanoyl]oxypropan-2-yl (E)-henicos-11-enoate

1-[3-(dimethylamino)-2-methylpropanoyl]oxypropan-2-yl (E)-henicos-11-enoate (PubChem CID 11397838) has the molecular formula C30H57NO4 and a molecular weight of 495.79 g/mol. Its IUPAC name is 1-[3-(dimethylamino)-2-methylpropanoyl]oxypropan-2-yl (E)-henicos-11-enoate.

Molecular Properties

Compound Name1-[3-(dimethylamino)-2-methylpropanoyl]oxypropan-2-yl (E)-henicos-11-enoate
PubChem CID11397838
Molecular FormulaC30H57NO4
Molecular Weight495.79 g/mol
Exact Mass495.43
IUPAC Name1-[3-(dimethylamino)-2-methylpropanoyl]oxypropan-2-yl (E)-henicos-11-enoate
SMILESCCCCCCCCC/C=C/CCCCCCCCCC(=O)OC(C)COC(=O)C(C)CN(C)C
InChIInChI=1S/C30H57NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(32)35-28(3)26-34-30(33)27(2)25-31(4)5/h14-15,27-28H,6-13,16-26H2,1-5H3/b15-14+
InChIKeyLYFGBZUGYZGWRV-CCEZHUSRSA-N
XLogP7.87
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.79
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-hexadecanoyloxypropan-2-yl octadec-9-enoate
CID 75075362
2-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate
CID 14692903
[1,4-bis(dimethylamino)-3-octadec-9-enoyloxybutan-2-yl] octadec-9-enoate
CID 76724276
[3-(dimethylamino)-2-hexadec-9-enoyloxypropyl] hexadec-9-enoate
CID 123439877
[3-(dimethylamino)-2-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-hexadec-9-enoate
CID 86685006
butan-2-yl (Z)-octadec-9-enoate
CID 12739678
1-(dimethylamino)propan-2-yl decanoate
CID 25190133
1-hexadecanoyloxypropan-2-yl (5E,8E,11E,14E)-octadeca-5,8,11,14-tetraenoate
CID 88562121
2-methylpropyl (E)-octadec-10-enoate
CID 21291237
[(2R)-2-tetradecanoyloxypropyl] tetradecanoate
CID 99119157
3-[3-(dimethylamino)-2-methylpropanoyl]oxybutan-2-yl (E)-2-methylpentadec-8-enoate
CID 11374052
propan-2-yl (Z)-tetradec-6-enoate
CID 139925977

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)-2-methylpropanoyl]oxypropan-2-yl (E)-henicos-11-enoate?
The IUPAC name of 1-[3-(dimethylamino)-2-methylpropanoyl]oxypropan-2-yl (E)-henicos-11-enoate (CID 11397838) is 1-[3-(dimethylamino)-2-methylpropanoyl]oxypropan-2-yl (E)-henicos-11-enoate.
What is the SMILES notation for 1-[3-(dimethylamino)-2-methylpropanoyl]oxypropan-2-yl (E)-henicos-11-enoate?
The canonical SMILES for 1-[3-(dimethylamino)-2-methylpropanoyl]oxypropan-2-yl (E)-henicos-11-enoate is CCCCCCCCC/C=C/CCCCCCCCCC(=O)OC(C)COC(=O)C(C)CN(C)C.
What is the InChIKey of 1-[3-(dimethylamino)-2-methylpropanoyl]oxypropan-2-yl (E)-henicos-11-enoate?
The InChIKey is LYFGBZUGYZGWRV-CCEZHUSRSA-N. The full InChI is InChI=1S/C30H57NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(32)35-28(3)26-34-30(33)27(2)25-31(4)5/h14-15,27-28H,6-13,16-26H2,1-5H3/b15-14+.
What are the key properties of 1-[3-(dimethylamino)-2-methylpropanoyl]oxypropan-2-yl (E)-henicos-11-enoate?
1-[3-(dimethylamino)-2-methylpropanoyl]oxypropan-2-yl (E)-henicos-11-enoate has a molecular weight of 495.79 g/mol, XLogP of 7.87, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)-2-methylpropanoyl]oxypropan-2-yl (E)-henicos-11-enoate is sourced from PubChem (CID 11397838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).