1-O-dodecyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate

C21H36O4 — CID 91695325

IUPAC1-O-dodecyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate
SMILESC=CCC(C)OC(=O)/C=C/C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C21H36O4/c1-4-6-7-8-9-10-11-12-13-14-18-24-20(22)16-17-21(23)25-19(3)15-5-2/h5,16-17,19H,2,4,6-15,18H2,1,3H3/b17-16+
InChIKeyUKAKBTIQXZHAAA-WUKNDPDISA-N
MW352.52 g/mol
LogP5.51
Rot. Bonds16

About 1-O-dodecyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate

1-O-dodecyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate (PubChem CID 91695325) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is 1-O-dodecyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-dodecyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate
PubChem CID91695325
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name1-O-dodecyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate
SMILESC=CCC(C)OC(=O)/C=C/C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C21H36O4/c1-4-6-7-8-9-10-11-12-13-14-18-24-20(22)16-17-21(23)25-19(3)15-5-2/h5,16-17,19H,2,4,6-15,18H2,1,3H3/b17-16+
InChIKeyUKAKBTIQXZHAAA-WUKNDPDISA-N
XLogP5.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-dodecyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate?
The IUPAC name of 1-O-dodecyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate (CID 91695325) is 1-O-dodecyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate.
What is the SMILES notation for 1-O-dodecyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate?
The canonical SMILES for 1-O-dodecyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate is C=CCC(C)OC(=O)/C=C/C(=O)OCCCCCCCCCCCC.
What is the InChIKey of 1-O-dodecyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate?
The InChIKey is UKAKBTIQXZHAAA-WUKNDPDISA-N. The full InChI is InChI=1S/C21H36O4/c1-4-6-7-8-9-10-11-12-13-14-18-24-20(22)16-17-21(23)25-19(3)15-5-2/h5,16-17,19H,2,4,6-15,18H2,1,3H3/b17-16+.
What are the key properties of 1-O-dodecyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate?
1-O-dodecyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate has a molecular weight of 352.52 g/mol, XLogP of 5.51, 16 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-pent-4-en-2-yl (E)-but-2-enedioate is sourced from PubChem (CID 91695325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).