3-O-hex-5-enyl 1-O-propyl 5-[5-[3,5-bis(hex-5-enoxycarbonyl)phenyl]thiophen-2-yl]benzene-1,3-dicarboxylate

C41H48O8S — CID 129018679

IUPAC3-O-hex-5-enyl 1-O-propyl 5-[5-[3,5-bis(hex-5-enoxycarbonyl)phenyl]thiophen-2-yl]benzene-1,3-dicarboxylate
SMILESC=CCCCCOC(=O)c1cc(C(=O)OCCC)cc(-c2ccc(-c3cc(C(=O)OCCCCC=C)cc(C(=O)OCCCCC=C)c3)s2)c1
InChIInChI=1S/C41H48O8S/c1-5-9-12-15-21-47-39(43)33-25-30(24-32(28-33)38(42)46-20-8-4)36-18-19-37(50-36)31-26-34(40(44)48-22-16-13-10-6-2)29-35(27-31)41(45)49-23-17-14-11-7-3/h5-7,18-19,24-29H,1-3,8-17,20-23H2,4H3
InChIKeyODNCAPWAEHAVME-UHFFFAOYSA-N
MW700.89 g/mol
LogP10.19
Rot. Bonds23

About 3-O-hex-5-enyl 1-O-propyl 5-[5-[3,5-bis(hex-5-enoxycarbonyl)phenyl]thiophen-2-yl]benzene-1,3-dicarboxylate

3-O-hex-5-enyl 1-O-propyl 5-[5-[3,5-bis(hex-5-enoxycarbonyl)phenyl]thiophen-2-yl]benzene-1,3-dicarboxylate (PubChem CID 129018679) has the molecular formula C41H48O8S and a molecular weight of 700.89 g/mol. Its IUPAC name is 3-O-hex-5-enyl 1-O-propyl 5-[5-[3,5-bis(hex-5-enoxycarbonyl)phenyl]thiophen-2-yl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-hex-5-enyl 1-O-propyl 5-[5-[3,5-bis(hex-5-enoxycarbonyl)phenyl]thiophen-2-yl]benzene-1,3-dicarboxylate
PubChem CID129018679
Molecular FormulaC41H48O8S
Molecular Weight700.89 g/mol
Exact Mass700.31
IUPAC Name3-O-hex-5-enyl 1-O-propyl 5-[5-[3,5-bis(hex-5-enoxycarbonyl)phenyl]thiophen-2-yl]benzene-1,3-dicarboxylate
SMILESC=CCCCCOC(=O)c1cc(C(=O)OCCC)cc(-c2ccc(-c3cc(C(=O)OCCCCC=C)cc(C(=O)OCCCCC=C)c3)s2)c1
InChIInChI=1S/C41H48O8S/c1-5-9-12-15-21-47-39(43)33-25-30(24-32(28-33)38(42)46-20-8-4)36-18-19-37(50-36)31-26-34(40(44)48-22-16-13-10-6-2)29-35(27-31)41(45)49-23-17-14-11-7-3/h5-7,18-19,24-29H,1-3,8-17,20-23H2,4H3
InChIKeyODNCAPWAEHAVME-UHFFFAOYSA-N
XLogP10.19
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.89
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-O-hex-5-enyl 1-O-hexyl 5-[4-[3,5-bis(hex-5-enoxycarbonyl)phenyl]phenyl]benzene-1,3-dicarboxylate
CID 129018683
3-O-hex-5-enyl 1-O-hexyl 5-(3-formyl-5-hex-5-enoxycarbonylphenyl)benzene-1,3-dicarboxylate
CID 129018622
bis(5,6-dihydroxyhexyl) 5-[4-[4-[4-[3,5-bis(5,6-dihydroxyhexoxycarbonyl)phenyl]phenyl]phenyl]phenyl]benzene-1,3-dicarboxylate;bis(5,6-dihydroxyhexyl) 5-[5-[3,5-bis(5,6-dihydroxyhexoxycarbonyl)phenyl]thiophen-2-yl]benzene-1,3-dicarboxylate;3-O-(5,6-dihydroxyhexyl) 1-O-(5-hydroxyheptyl) 5-[5-[5-[3,5-bis(5,6-dihydroxyhexoxycarbonyl)phenyl]thiophen-2-yl]thiophen-2-yl]benzene-1,3-dicarboxylate
CID 161383477
pent-4-enyl 4-methylbenzoate
CID 176964104
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
dec-9-enyl 3-fluorobenzoate
CID 162393471
2-O-pent-4-enyl 1-O-tridecyl benzene-1,2-dicarboxylate
CID 91719806
1-O-octyl 2-O-pent-4-enyl benzene-1,2-dicarboxylate
CID 91719826
dipropyl 5-aminobenzene-1,3-dicarboxylate
CID 71344952
acetic acid;bis(hex-5-enyl) 5-[4-[4-[4-[3,5-bis(hex-5-enoxycarbonyl)phenyl]phenyl]phenyl]phenyl]benzene-1,3-dicarboxylate;bis(bis(hex-5-enyl) 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxylate);1,4-bis(4-iodophenyl)benzene;palladium
CID 157320394

Frequently Asked Questions

What is the IUPAC name of 3-O-hex-5-enyl 1-O-propyl 5-[5-[3,5-bis(hex-5-enoxycarbonyl)phenyl]thiophen-2-yl]benzene-1,3-dicarboxylate?
The IUPAC name of 3-O-hex-5-enyl 1-O-propyl 5-[5-[3,5-bis(hex-5-enoxycarbonyl)phenyl]thiophen-2-yl]benzene-1,3-dicarboxylate (CID 129018679) is 3-O-hex-5-enyl 1-O-propyl 5-[5-[3,5-bis(hex-5-enoxycarbonyl)phenyl]thiophen-2-yl]benzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-hex-5-enyl 1-O-propyl 5-[5-[3,5-bis(hex-5-enoxycarbonyl)phenyl]thiophen-2-yl]benzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-hex-5-enyl 1-O-propyl 5-[5-[3,5-bis(hex-5-enoxycarbonyl)phenyl]thiophen-2-yl]benzene-1,3-dicarboxylate is C=CCCCCOC(=O)c1cc(C(=O)OCCC)cc(-c2ccc(-c3cc(C(=O)OCCCCC=C)cc(C(=O)OCCCCC=C)c3)s2)c1.
What is the InChIKey of 3-O-hex-5-enyl 1-O-propyl 5-[5-[3,5-bis(hex-5-enoxycarbonyl)phenyl]thiophen-2-yl]benzene-1,3-dicarboxylate?
The InChIKey is ODNCAPWAEHAVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48O8S/c1-5-9-12-15-21-47-39(43)33-25-30(24-32(28-33)38(42)46-20-8-4)36-18-19-37(50-36)31-26-34(40(44)48-22-16-13-10-6-2)29-35(27-31)41(45)49-23-17-14-11-7-3/h5-7,18-19,24-29H,1-3,8-17,20-23H2,4H3.
What are the key properties of 3-O-hex-5-enyl 1-O-propyl 5-[5-[3,5-bis(hex-5-enoxycarbonyl)phenyl]thiophen-2-yl]benzene-1,3-dicarboxylate?
3-O-hex-5-enyl 1-O-propyl 5-[5-[3,5-bis(hex-5-enoxycarbonyl)phenyl]thiophen-2-yl]benzene-1,3-dicarboxylate has a molecular weight of 700.89 g/mol, XLogP of 10.19, 23 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-hex-5-enyl 1-O-propyl 5-[5-[3,5-bis(hex-5-enoxycarbonyl)phenyl]thiophen-2-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 129018679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).