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

C18H30O4 — CID 91735982

IUPAC1-O-nonyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate
SMILESC=CCC(C)OC(=O)/C=C/C(=O)OCCCCCCCCC
InChIInChI=1S/C18H30O4/c1-4-6-7-8-9-10-11-15-21-17(19)13-14-18(20)22-16(3)12-5-2/h5,13-14,16H,2,4,6-12,15H2,1,3H3/b14-13+
InChIKeyUAVIVXAGEACBPZ-BUHFOSPRSA-N
MW310.43 g/mol
LogP4.34
Rot. Bonds13

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

1-O-nonyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate (PubChem CID 91735982) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is 1-O-nonyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-nonyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate
PubChem CID91735982
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name1-O-nonyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate
SMILESC=CCC(C)OC(=O)/C=C/C(=O)OCCCCCCCCC
InChIInChI=1S/C18H30O4/c1-4-6-7-8-9-10-11-15-21-17(19)13-14-18(20)22-16(3)12-5-2/h5,13-14,16H,2,4,6-12,15H2,1,3H3/b14-13+
InChIKeyUAVIVXAGEACBPZ-BUHFOSPRSA-N
XLogP4.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.34
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-nonyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate?
The IUPAC name of 1-O-nonyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate (CID 91735982) is 1-O-nonyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate.
What is the SMILES notation for 1-O-nonyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate?
The canonical SMILES for 1-O-nonyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate is C=CCC(C)OC(=O)/C=C/C(=O)OCCCCCCCCC.
What is the InChIKey of 1-O-nonyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate?
The InChIKey is UAVIVXAGEACBPZ-BUHFOSPRSA-N. The full InChI is InChI=1S/C18H30O4/c1-4-6-7-8-9-10-11-15-21-17(19)13-14-18(20)22-16(3)12-5-2/h5,13-14,16H,2,4,6-12,15H2,1,3H3/b14-13+.
What are the key properties of 1-O-nonyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate?
1-O-nonyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate has a molecular weight of 310.43 g/mol, XLogP of 4.34, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-nonyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate is sourced from PubChem (CID 91735982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).