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

C23H42O4 — CID 91693018

IUPAC1-O-dodecyl 4-O-heptan-2-yl (E)-but-2-enedioate
SMILESCCCCCCCCCCCCOC(=O)/C=C/C(=O)OC(C)CCCCC
InChIInChI=1S/C23H42O4/c1-4-6-8-9-10-11-12-13-14-16-20-26-22(24)18-19-23(25)27-21(3)17-15-7-5-2/h18-19,21H,4-17,20H2,1-3H3/b19-18+
InChIKeySIWBSYBNJVCWFN-VHEBQXMUSA-N
MW382.59 g/mol
LogP6.52
Rot. Bonds18

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

1-O-dodecyl 4-O-heptan-2-yl (E)-but-2-enedioate (PubChem CID 91693018) has the molecular formula C23H42O4 and a molecular weight of 382.59 g/mol. Its IUPAC name is 1-O-dodecyl 4-O-heptan-2-yl (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-dodecyl 4-O-heptan-2-yl (E)-but-2-enedioate
PubChem CID91693018
Molecular FormulaC23H42O4
Molecular Weight382.59 g/mol
Exact Mass382.31
IUPAC Name1-O-dodecyl 4-O-heptan-2-yl (E)-but-2-enedioate
SMILESCCCCCCCCCCCCOC(=O)/C=C/C(=O)OC(C)CCCCC
InChIInChI=1S/C23H42O4/c1-4-6-8-9-10-11-12-13-14-16-20-26-22(24)18-19-23(25)27-21(3)17-15-7-5-2/h18-19,21H,4-17,20H2,1-3H3/b19-18+
InChIKeySIWBSYBNJVCWFN-VHEBQXMUSA-N
XLogP6.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.52
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

4-O-hexan-2-yl 1-O-octyl (E)-but-2-enedioate
CID 91734292
1-O-decyl 4-O-pentan-2-yl (E)-but-2-enedioate
CID 91709988
4-O-heptan-2-yl 1-O-(4-methylpentyl) (E)-but-2-enedioate
CID 91701238
1-O-ethyl 4-O-octan-2-yl (E)-but-2-enedioate
CID 91713024
1-O-hexadecyl 4-O-(4-methylpentan-2-yl) (E)-but-2-enedioate
CID 91698671
sodium;dioctan-2-yl (Z)-but-2-enedioate;hydride
CID 174987256
1-O-octadecyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709849
1-O-heptadecyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709848
1-O-decyl 4-O-propan-2-yl but-2-enedioate
CID 173393743
1-O-decyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate
CID 91695308
1-O-pentyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709963
diundecyl (Z)-but-2-enedioate
CID 5354455

Frequently Asked Questions

What is the IUPAC name of 1-O-dodecyl 4-O-heptan-2-yl (E)-but-2-enedioate?
The IUPAC name of 1-O-dodecyl 4-O-heptan-2-yl (E)-but-2-enedioate (CID 91693018) is 1-O-dodecyl 4-O-heptan-2-yl (E)-but-2-enedioate.
What is the SMILES notation for 1-O-dodecyl 4-O-heptan-2-yl (E)-but-2-enedioate?
The canonical SMILES for 1-O-dodecyl 4-O-heptan-2-yl (E)-but-2-enedioate is CCCCCCCCCCCCOC(=O)/C=C/C(=O)OC(C)CCCCC.
What is the InChIKey of 1-O-dodecyl 4-O-heptan-2-yl (E)-but-2-enedioate?
The InChIKey is SIWBSYBNJVCWFN-VHEBQXMUSA-N. The full InChI is InChI=1S/C23H42O4/c1-4-6-8-9-10-11-12-13-14-16-20-26-22(24)18-19-23(25)27-21(3)17-15-7-5-2/h18-19,21H,4-17,20H2,1-3H3/b19-18+.
What are the key properties of 1-O-dodecyl 4-O-heptan-2-yl (E)-but-2-enedioate?
1-O-dodecyl 4-O-heptan-2-yl (E)-but-2-enedioate has a molecular weight of 382.59 g/mol, XLogP of 6.52, 18 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-heptan-2-yl (E)-but-2-enedioate is sourced from PubChem (CID 91693018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).