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

C23H40O4 — CID 91694883

IUPAC4-O-pent-4-en-2-yl 1-O-tetradecyl (E)-but-2-enedioate
SMILESC=CCC(C)OC(=O)/C=C/C(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C23H40O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-20-26-22(24)18-19-23(25)27-21(3)17-5-2/h5,18-19,21H,2,4,6-17,20H2,1,3H3/b19-18+
InChIKeyVCUQKMACEJNVBR-VHEBQXMUSA-N
MW380.57 g/mol
LogP6.29
Rot. Bonds18

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

4-O-pent-4-en-2-yl 1-O-tetradecyl (E)-but-2-enedioate (PubChem CID 91694883) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is 4-O-pent-4-en-2-yl 1-O-tetradecyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-pent-4-en-2-yl 1-O-tetradecyl (E)-but-2-enedioate
PubChem CID91694883
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Name4-O-pent-4-en-2-yl 1-O-tetradecyl (E)-but-2-enedioate
SMILESC=CCC(C)OC(=O)/C=C/C(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C23H40O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-20-26-22(24)18-19-23(25)27-21(3)17-5-2/h5,18-19,21H,2,4,6-17,20H2,1,3H3/b19-18+
InChIKeyVCUQKMACEJNVBR-VHEBQXMUSA-N
XLogP6.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 56.29
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 4-O-pent-4-en-2-yl 1-O-tetradecyl (E)-but-2-enedioate?
The IUPAC name of 4-O-pent-4-en-2-yl 1-O-tetradecyl (E)-but-2-enedioate (CID 91694883) is 4-O-pent-4-en-2-yl 1-O-tetradecyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-pent-4-en-2-yl 1-O-tetradecyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-pent-4-en-2-yl 1-O-tetradecyl (E)-but-2-enedioate is C=CCC(C)OC(=O)/C=C/C(=O)OCCCCCCCCCCCCCC.
What is the InChIKey of 4-O-pent-4-en-2-yl 1-O-tetradecyl (E)-but-2-enedioate?
The InChIKey is VCUQKMACEJNVBR-VHEBQXMUSA-N. The full InChI is InChI=1S/C23H40O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-20-26-22(24)18-19-23(25)27-21(3)17-5-2/h5,18-19,21H,2,4,6-17,20H2,1,3H3/b19-18+.
What are the key properties of 4-O-pent-4-en-2-yl 1-O-tetradecyl (E)-but-2-enedioate?
4-O-pent-4-en-2-yl 1-O-tetradecyl (E)-but-2-enedioate has a molecular weight of 380.57 g/mol, XLogP of 6.29, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-pent-4-en-2-yl 1-O-tetradecyl (E)-but-2-enedioate is sourced from PubChem (CID 91694883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).