1-O-heptyl 4-O-(1-methoxydecan-4-yl) (E)-but-2-enedioate

C22H40O5 — CID 91732294

IUPAC1-O-heptyl 4-O-(1-methoxydecan-4-yl) (E)-but-2-enedioate
SMILESCCCCCCCOC(=O)/C=C/C(=O)OC(CCCCCC)CCCOC
InChIInChI=1S/C22H40O5/c1-4-6-8-10-12-19-26-21(23)16-17-22(24)27-20(15-13-18-25-3)14-11-9-7-5-2/h16-17,20H,4-15,18-19H2,1-3H3/b17-16+
InChIKeyRNTVGAXVVZQBTR-WUKNDPDISA-N
MW384.56 g/mol
LogP5.36
Rot. Bonds18

About 1-O-heptyl 4-O-(1-methoxydecan-4-yl) (E)-but-2-enedioate

1-O-heptyl 4-O-(1-methoxydecan-4-yl) (E)-but-2-enedioate (PubChem CID 91732294) has the molecular formula C22H40O5 and a molecular weight of 384.56 g/mol. Its IUPAC name is 1-O-heptyl 4-O-(1-methoxydecan-4-yl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-heptyl 4-O-(1-methoxydecan-4-yl) (E)-but-2-enedioate
PubChem CID91732294
Molecular FormulaC22H40O5
Molecular Weight384.56 g/mol
Exact Mass384.29
IUPAC Name1-O-heptyl 4-O-(1-methoxydecan-4-yl) (E)-but-2-enedioate
SMILESCCCCCCCOC(=O)/C=C/C(=O)OC(CCCCCC)CCCOC
InChIInChI=1S/C22H40O5/c1-4-6-8-10-12-19-26-21(23)16-17-22(24)27-20(15-13-18-25-3)14-11-9-7-5-2/h16-17,20H,4-15,18-19H2,1-3H3/b17-16+
InChIKeyRNTVGAXVVZQBTR-WUKNDPDISA-N
XLogP5.36
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-O-nonyl 4-O-octan-4-yl (E)-but-2-enedioate
CID 91735998
1-O-heptyl 4-O-octan-4-yl (E)-but-2-enedioate
CID 91732442
1-O-decyl 4-O-pentan-3-yl (E)-but-2-enedioate
CID 91737504
4-O-pentan-3-yl 1-O-undecyl (E)-but-2-enedioate
CID 91709992
didodecan-5-yl (E)-but-2-enedioate
CID 87334763
4-O-(2-methoxyethyl) 1-O-undecyl (E)-but-2-enedioate
CID 91693792
1-O-dodecyl 4-O-heptan-2-yl (E)-but-2-enedioate
CID 91693018
1-O-hexyl 4-O-(1-methoxydecan-4-yl) butanedioate
CID 91702817
4-O-(1-methoxydecan-4-yl) 1-O-nonyl butanedioate
CID 91701733
1-O-decyl 4-O-(6-ethyloctan-3-yl) (E)-but-2-enedioate
CID 91698439
(Z)-4-icosan-9-yloxy-4-oxobut-2-enoic acid
CID 122673358
4-octadecan-9-yloxy-4-oxobut-2-enoic acid
CID 54294336

Frequently Asked Questions

What is the IUPAC name of 1-O-heptyl 4-O-(1-methoxydecan-4-yl) (E)-but-2-enedioate?
The IUPAC name of 1-O-heptyl 4-O-(1-methoxydecan-4-yl) (E)-but-2-enedioate (CID 91732294) is 1-O-heptyl 4-O-(1-methoxydecan-4-yl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-heptyl 4-O-(1-methoxydecan-4-yl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-heptyl 4-O-(1-methoxydecan-4-yl) (E)-but-2-enedioate is CCCCCCCOC(=O)/C=C/C(=O)OC(CCCCCC)CCCOC.
What is the InChIKey of 1-O-heptyl 4-O-(1-methoxydecan-4-yl) (E)-but-2-enedioate?
The InChIKey is RNTVGAXVVZQBTR-WUKNDPDISA-N. The full InChI is InChI=1S/C22H40O5/c1-4-6-8-10-12-19-26-21(23)16-17-22(24)27-20(15-13-18-25-3)14-11-9-7-5-2/h16-17,20H,4-15,18-19H2,1-3H3/b17-16+.
What are the key properties of 1-O-heptyl 4-O-(1-methoxydecan-4-yl) (E)-but-2-enedioate?
1-O-heptyl 4-O-(1-methoxydecan-4-yl) (E)-but-2-enedioate has a molecular weight of 384.56 g/mol, XLogP of 5.36, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptyl 4-O-(1-methoxydecan-4-yl) (E)-but-2-enedioate is sourced from PubChem (CID 91732294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).