1-O-dodecyl 4-O-hexadecyl 2-hexadecylbut-2-enedioate

C48H92O4 — CID 173374288

IUPAC1-O-dodecyl 4-O-hexadecyl 2-hexadecylbut-2-enedioate
SMILESCCCCCCCCCCCCCCCCOC(=O)C=C(CCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C48H92O4/c1-4-7-10-13-16-19-22-24-26-28-30-33-36-39-42-46(48(50)52-44-41-38-35-31-21-18-15-12-9-6-3)45-47(49)51-43-40-37-34-32-29-27-25-23-20-17-14-11-8-5-2/h45H,4-44H2,1-3H3
InChIKeyNRVIHCVHWNSBNB-UHFFFAOYSA-N
MW733.26 g/mol
LogP16.27
Rot. Bonds43

About 1-O-dodecyl 4-O-hexadecyl 2-hexadecylbut-2-enedioate

1-O-dodecyl 4-O-hexadecyl 2-hexadecylbut-2-enedioate (PubChem CID 173374288) has the molecular formula C48H92O4 and a molecular weight of 733.26 g/mol. Its IUPAC name is 1-O-dodecyl 4-O-hexadecyl 2-hexadecylbut-2-enedioate.

Molecular Properties

Compound Name1-O-dodecyl 4-O-hexadecyl 2-hexadecylbut-2-enedioate
PubChem CID173374288
Molecular FormulaC48H92O4
Molecular Weight733.26 g/mol
Exact Mass732.70
IUPAC Name1-O-dodecyl 4-O-hexadecyl 2-hexadecylbut-2-enedioate
SMILESCCCCCCCCCCCCCCCCOC(=O)C=C(CCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C48H92O4/c1-4-7-10-13-16-19-22-24-26-28-30-33-36-39-42-46(48(50)52-44-41-38-35-31-21-18-15-12-9-6-3)45-47(49)51-43-40-37-34-32-29-27-25-23-20-17-14-11-8-5-2/h45H,4-44H2,1-3H3
InChIKeyNRVIHCVHWNSBNB-UHFFFAOYSA-N
XLogP16.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds43
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.26
LogP ≤ 516.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis(11-methyldodecyl) 2-butylbut-2-enedioate
CID 141031060
diethyl (Z)-2-decylbut-2-enedioate
CID 12644247
octadecyl 2-ethylideneicosanoate
CID 174753193
dodecyl 2-pentylidenedecanoate
CID 173439479
dibutyl (Z)-2-(2-methylpropyl)but-2-enedioate
CID 87865654
2-decoxycarbonyloct-1-enyl tetradecanoate
CID 174660298
6-hydroxyhexyl 3-decyltridec-2-enoate
CID 150525862
ditridecyl oxalate
CID 18377796
heptyl 2-ethylidenepentanoate
CID 175046581
octyl 3,3-dichloroprop-2-enoate
CID 15001319
octyl 3,3-dibromoprop-2-enoate
CID 15001320
nonacosyl (Z)-3-aminobut-2-enoate
CID 101276443

Frequently Asked Questions

What is the IUPAC name of 1-O-dodecyl 4-O-hexadecyl 2-hexadecylbut-2-enedioate?
The IUPAC name of 1-O-dodecyl 4-O-hexadecyl 2-hexadecylbut-2-enedioate (CID 173374288) is 1-O-dodecyl 4-O-hexadecyl 2-hexadecylbut-2-enedioate.
What is the SMILES notation for 1-O-dodecyl 4-O-hexadecyl 2-hexadecylbut-2-enedioate?
The canonical SMILES for 1-O-dodecyl 4-O-hexadecyl 2-hexadecylbut-2-enedioate is CCCCCCCCCCCCCCCCOC(=O)C=C(CCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCC.
What is the InChIKey of 1-O-dodecyl 4-O-hexadecyl 2-hexadecylbut-2-enedioate?
The InChIKey is NRVIHCVHWNSBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H92O4/c1-4-7-10-13-16-19-22-24-26-28-30-33-36-39-42-46(48(50)52-44-41-38-35-31-21-18-15-12-9-6-3)45-47(49)51-43-40-37-34-32-29-27-25-23-20-17-14-11-8-5-2/h45H,4-44H2,1-3H3.
What are the key properties of 1-O-dodecyl 4-O-hexadecyl 2-hexadecylbut-2-enedioate?
1-O-dodecyl 4-O-hexadecyl 2-hexadecylbut-2-enedioate has a molecular weight of 733.26 g/mol, XLogP of 16.27, 43 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-dodecyl 4-O-hexadecyl 2-hexadecylbut-2-enedioate is sourced from PubChem (CID 173374288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).