1-O-hexyl 4-O-(2-propylphenyl) (E)-but-2-enedioate

C19H26O4 — CID 91728031

IUPAC1-O-hexyl 4-O-(2-propylphenyl) (E)-but-2-enedioate
SMILESCCCCCCOC(=O)/C=C/C(=O)Oc1ccccc1CCC
InChIInChI=1S/C19H26O4/c1-3-5-6-9-15-22-18(20)13-14-19(21)23-17-12-8-7-11-16(17)10-4-2/h7-8,11-14H,3-6,9-10,15H2,1-2H3/b14-13+
InChIKeyGUXZNDAAULJQLK-BUHFOSPRSA-N
MW318.41 g/mol
LogP4.22
Rot. Bonds10

About 1-O-hexyl 4-O-(2-propylphenyl) (E)-but-2-enedioate

1-O-hexyl 4-O-(2-propylphenyl) (E)-but-2-enedioate (PubChem CID 91728031) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is 1-O-hexyl 4-O-(2-propylphenyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-hexyl 4-O-(2-propylphenyl) (E)-but-2-enedioate
PubChem CID91728031
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name1-O-hexyl 4-O-(2-propylphenyl) (E)-but-2-enedioate
SMILESCCCCCCOC(=O)/C=C/C(=O)Oc1ccccc1CCC
InChIInChI=1S/C19H26O4/c1-3-5-6-9-15-22-18(20)13-14-19(21)23-17-12-8-7-11-16(17)10-4-2/h7-8,11-14H,3-6,9-10,15H2,1-2H3/b14-13+
InChIKeyGUXZNDAAULJQLK-BUHFOSPRSA-N
XLogP4.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 54.22
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

hexyl (2-propylphenyl) carbonate
CID 67179757
4-O-(2-methylphenyl) 1-O-pentyl (E)-but-2-enedioate
CID 91725252
1-O-pentadecyl 4-O-(2-propan-2-ylphenyl) (E)-but-2-enedioate
CID 91715113
4-O-(2,3-dichlorophenyl) 1-O-dodecyl (E)-but-2-enedioate
CID 91694989
4-O-(2-propan-2-ylphenyl) 1-O-undecyl (E)-but-2-enedioate
CID 91715112
4-O-(2-phenylphenyl) 1-O-undecyl (E)-but-2-enedioate
CID 91725429
1-O-nonyl 5-O-(2-propylphenyl) pentanedioate
CID 91707940
10-O-(2-propylphenyl) 1-O-undecyl decanedioate
CID 91715656
5-O-(2-propylphenyl) 1-O-tridecyl pentanedioate
CID 91707946
octyl (2-pentylphenyl) carbonate
CID 67181173
(2-butylphenyl) hexyl carbonate
CID 67178148
1-O-octyl 4-O-(3-phenylpropyl) (E)-but-2-enedioate
CID 91710158

Frequently Asked Questions

What is the IUPAC name of 1-O-hexyl 4-O-(2-propylphenyl) (E)-but-2-enedioate?
The IUPAC name of 1-O-hexyl 4-O-(2-propylphenyl) (E)-but-2-enedioate (CID 91728031) is 1-O-hexyl 4-O-(2-propylphenyl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-hexyl 4-O-(2-propylphenyl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-hexyl 4-O-(2-propylphenyl) (E)-but-2-enedioate is CCCCCCOC(=O)/C=C/C(=O)Oc1ccccc1CCC.
What is the InChIKey of 1-O-hexyl 4-O-(2-propylphenyl) (E)-but-2-enedioate?
The InChIKey is GUXZNDAAULJQLK-BUHFOSPRSA-N. The full InChI is InChI=1S/C19H26O4/c1-3-5-6-9-15-22-18(20)13-14-19(21)23-17-12-8-7-11-16(17)10-4-2/h7-8,11-14H,3-6,9-10,15H2,1-2H3/b14-13+.
What are the key properties of 1-O-hexyl 4-O-(2-propylphenyl) (E)-but-2-enedioate?
1-O-hexyl 4-O-(2-propylphenyl) (E)-but-2-enedioate has a molecular weight of 318.41 g/mol, XLogP of 4.22, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexyl 4-O-(2-propylphenyl) (E)-but-2-enedioate is sourced from PubChem (CID 91728031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).