1-O-dodecyl 3-O-octyl 2-[3-(diethylamino)prop-2-enylidene]propanedioate

C30H55NO4 — CID 58911989

IUPAC1-O-dodecyl 3-O-octyl 2-[3-(diethylamino)prop-2-enylidene]propanedioate
SMILESCCCCCCCCCCCCOC(=O)C(=CC=CN(CC)CC)C(=O)OCCCCCCCC
InChIInChI=1S/C30H55NO4/c1-5-9-11-13-15-16-17-18-20-22-27-35-30(33)28(24-23-25-31(7-3)8-4)29(32)34-26-21-19-14-12-10-6-2/h23-25H,5-22,26-27H2,1-4H3
InChIKeyILBIERFENVETKH-UHFFFAOYSA-N
MW493.77 g/mol
LogP8.14
Rot. Bonds24

About 1-O-dodecyl 3-O-octyl 2-[3-(diethylamino)prop-2-enylidene]propanedioate

1-O-dodecyl 3-O-octyl 2-[3-(diethylamino)prop-2-enylidene]propanedioate (PubChem CID 58911989) has the molecular formula C30H55NO4 and a molecular weight of 493.77 g/mol. Its IUPAC name is 1-O-dodecyl 3-O-octyl 2-[3-(diethylamino)prop-2-enylidene]propanedioate.

Molecular Properties

Compound Name1-O-dodecyl 3-O-octyl 2-[3-(diethylamino)prop-2-enylidene]propanedioate
PubChem CID58911989
Molecular FormulaC30H55NO4
Molecular Weight493.77 g/mol
Exact Mass493.41
IUPAC Name1-O-dodecyl 3-O-octyl 2-[3-(diethylamino)prop-2-enylidene]propanedioate
SMILESCCCCCCCCCCCCOC(=O)C(=CC=CN(CC)CC)C(=O)OCCCCCCCC
InChIInChI=1S/C30H55NO4/c1-5-9-11-13-15-16-17-18-20-22-27-35-30(33)28(24-23-25-31(7-3)8-4)29(32)34-26-21-19-14-12-10-6-2/h23-25H,5-22,26-27H2,1-4H3
InChIKeyILBIERFENVETKH-UHFFFAOYSA-N
XLogP8.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.77
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

octyl (2Z,4E)-2-benzyl-5-(diethylamino)penta-2,4-dienoate
CID 54397990
bis(4-hydroxybutyl) 2-[(E)-3-(dimethylamino)prop-2-enylidene]propanedioate
CID 88900920
octyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
CID 59996529
dipentyl 2-ethylidenepropanedioate
CID 151511130
ditridecyl oxalate
CID 18377796
octyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate
CID 88900633
dibutyl 2,3-di(ethylidene)butanedioate
CID 89106710
dioctyl 2,3-dimethylbut-2-enedioate
CID 173381299
octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;1,1,3,3-tetramethoxypropane;toluene
CID 159229810
decyl (E)-2-ethylbut-2-enoate
CID 164546681
hexyl 2-aminobut-2-enoate
CID 141223654
octadecyl 2-hydroxybut-2-enoate
CID 141498457

Frequently Asked Questions

What is the IUPAC name of 1-O-dodecyl 3-O-octyl 2-[3-(diethylamino)prop-2-enylidene]propanedioate?
The IUPAC name of 1-O-dodecyl 3-O-octyl 2-[3-(diethylamino)prop-2-enylidene]propanedioate (CID 58911989) is 1-O-dodecyl 3-O-octyl 2-[3-(diethylamino)prop-2-enylidene]propanedioate.
What is the SMILES notation for 1-O-dodecyl 3-O-octyl 2-[3-(diethylamino)prop-2-enylidene]propanedioate?
The canonical SMILES for 1-O-dodecyl 3-O-octyl 2-[3-(diethylamino)prop-2-enylidene]propanedioate is CCCCCCCCCCCCOC(=O)C(=CC=CN(CC)CC)C(=O)OCCCCCCCC.
What is the InChIKey of 1-O-dodecyl 3-O-octyl 2-[3-(diethylamino)prop-2-enylidene]propanedioate?
The InChIKey is ILBIERFENVETKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H55NO4/c1-5-9-11-13-15-16-17-18-20-22-27-35-30(33)28(24-23-25-31(7-3)8-4)29(32)34-26-21-19-14-12-10-6-2/h23-25H,5-22,26-27H2,1-4H3.
What are the key properties of 1-O-dodecyl 3-O-octyl 2-[3-(diethylamino)prop-2-enylidene]propanedioate?
1-O-dodecyl 3-O-octyl 2-[3-(diethylamino)prop-2-enylidene]propanedioate has a molecular weight of 493.77 g/mol, XLogP of 8.14, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-dodecyl 3-O-octyl 2-[3-(diethylamino)prop-2-enylidene]propanedioate is sourced from PubChem (CID 58911989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).