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

C19H32O4 — CID 91695308

IUPAC1-O-decyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate
SMILESC=CCC(C)OC(=O)/C=C/C(=O)OCCCCCCCCCC
InChIInChI=1S/C19H32O4/c1-4-6-7-8-9-10-11-12-16-22-18(20)14-15-19(21)23-17(3)13-5-2/h5,14-15,17H,2,4,6-13,16H2,1,3H3/b15-14+
InChIKeyGBLKVHIAAKBKTQ-CCEZHUSRSA-N
MW324.46 g/mol
LogP4.73
Rot. Bonds14

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

1-O-decyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate (PubChem CID 91695308) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is 1-O-decyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-decyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate
PubChem CID91695308
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name1-O-decyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate
SMILESC=CCC(C)OC(=O)/C=C/C(=O)OCCCCCCCCCC
InChIInChI=1S/C19H32O4/c1-4-6-7-8-9-10-11-12-16-22-18(20)14-15-19(21)23-17(3)13-5-2/h5,14-15,17H,2,4,6-13,16H2,1,3H3/b15-14+
InChIKeyGBLKVHIAAKBKTQ-CCEZHUSRSA-N
XLogP4.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.73
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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Related Compounds

4-O-hexan-2-yl 1-O-octyl (E)-but-2-enedioate
CID 91734292
1-O-dodecyl 4-O-heptan-2-yl (E)-but-2-enedioate
CID 91693018
1-O-hexadecyl 4-O-(4-methylpentan-2-yl) (E)-but-2-enedioate
CID 91698671
1-O-decyl 4-O-pentan-2-yl (E)-but-2-enedioate
CID 91709988
1-O-decyl 4-O-propan-2-yl but-2-enedioate
CID 173393743
1-O-heptadecyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709848
1-O-octadecyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709849
1-O-hexyl 10-O-pent-4-en-2-yl decanedioate
CID 91729319
1-O-octyl 6-O-pent-4-en-2-yl hexanedioate
CID 91713336
1-O-decyl 4-O-prop-2-enyl (E)-but-2-enedioate
CID 91698054
1-O-pentyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709963
diheptyl but-2-enedioate;ethene
CID 173308008

Frequently Asked Questions

What is the IUPAC name of 1-O-decyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate?
The IUPAC name of 1-O-decyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate (CID 91695308) is 1-O-decyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate.
What is the SMILES notation for 1-O-decyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate?
The canonical SMILES for 1-O-decyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate is C=CCC(C)OC(=O)/C=C/C(=O)OCCCCCCCCCC.
What is the InChIKey of 1-O-decyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate?
The InChIKey is GBLKVHIAAKBKTQ-CCEZHUSRSA-N. The full InChI is InChI=1S/C19H32O4/c1-4-6-7-8-9-10-11-12-16-22-18(20)14-15-19(21)23-17(3)13-5-2/h5,14-15,17H,2,4,6-13,16H2,1,3H3/b15-14+.
What are the key properties of 1-O-decyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate?
1-O-decyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate has a molecular weight of 324.46 g/mol, XLogP of 4.73, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-decyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate is sourced from PubChem (CID 91695308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).