3-O-hex-5-enyl 1-O-hexyl 5-[4-[3,5-bis(hex-5-enoxycarbonyl)phenyl]phenyl]benzene-1,3-dicarboxylate

C46H56O8 — CID 129018683

IUPAC3-O-hex-5-enyl 1-O-hexyl 5-[4-[3,5-bis(hex-5-enoxycarbonyl)phenyl]phenyl]benzene-1,3-dicarboxylate
SMILESC=CCCCCOC(=O)c1cc(C(=O)OCCCCC=C)cc(-c2ccc(-c3cc(C(=O)OCCCCC=C)cc(C(=O)OCCCCCC)c3)cc2)c1
InChIInChI=1S/C46H56O8/c1-5-9-13-17-25-51-43(47)39-29-37(30-40(33-39)44(48)52-26-18-14-10-6-2)35-21-23-36(24-22-35)38-31-41(45(49)53-27-19-15-11-7-3)34-42(32-38)46(50)54-28-20-16-12-8-4/h5-7,21-24,29-34H,1-3,8-20,25-28H2,4H3
InChIKeyNEGGYOVYXAMPML-UHFFFAOYSA-N
MW736.95 g/mol
LogP11.30
Rot. Bonds26

About 3-O-hex-5-enyl 1-O-hexyl 5-[4-[3,5-bis(hex-5-enoxycarbonyl)phenyl]phenyl]benzene-1,3-dicarboxylate

3-O-hex-5-enyl 1-O-hexyl 5-[4-[3,5-bis(hex-5-enoxycarbonyl)phenyl]phenyl]benzene-1,3-dicarboxylate (PubChem CID 129018683) has the molecular formula C46H56O8 and a molecular weight of 736.95 g/mol. Its IUPAC name is 3-O-hex-5-enyl 1-O-hexyl 5-[4-[3,5-bis(hex-5-enoxycarbonyl)phenyl]phenyl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-hex-5-enyl 1-O-hexyl 5-[4-[3,5-bis(hex-5-enoxycarbonyl)phenyl]phenyl]benzene-1,3-dicarboxylate
PubChem CID129018683
Molecular FormulaC46H56O8
Molecular Weight736.95 g/mol
Exact Mass736.40
IUPAC Name3-O-hex-5-enyl 1-O-hexyl 5-[4-[3,5-bis(hex-5-enoxycarbonyl)phenyl]phenyl]benzene-1,3-dicarboxylate
SMILESC=CCCCCOC(=O)c1cc(C(=O)OCCCCC=C)cc(-c2ccc(-c3cc(C(=O)OCCCCC=C)cc(C(=O)OCCCCCC)c3)cc2)c1
InChIInChI=1S/C46H56O8/c1-5-9-13-17-25-51-43(47)39-29-37(30-40(33-39)44(48)52-26-18-14-10-6-2)35-21-23-36(24-22-35)38-31-41(45(49)53-27-19-15-11-7-3)34-42(32-38)46(50)54-28-20-16-12-8-4/h5-7,21-24,29-34H,1-3,8-20,25-28H2,4H3
InChIKeyNEGGYOVYXAMPML-UHFFFAOYSA-N
XLogP11.30
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.95
LogP ≤ 511.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(3-formyl-5-hex-5-enoxycarbonylphenyl)benzene-1,3-dicarboxylate
CID 129018622
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
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
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
1-O-dodecyl 4-O-octadec-9-enyl benzene-1,4-dicarboxylate
CID 54427395
1-O-dodecyl 4-O-[(Z)-octadec-9-enyl] benzene-1,4-dicarboxylate
CID 67832081
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
bis[(Z)-octadec-11-enyl] 1-methylpyridin-1-ium-3,5-dicarboxylate
CID 101335307
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359

Frequently Asked Questions

What is the IUPAC name of 3-O-hex-5-enyl 1-O-hexyl 5-[4-[3,5-bis(hex-5-enoxycarbonyl)phenyl]phenyl]benzene-1,3-dicarboxylate?
The IUPAC name of 3-O-hex-5-enyl 1-O-hexyl 5-[4-[3,5-bis(hex-5-enoxycarbonyl)phenyl]phenyl]benzene-1,3-dicarboxylate (CID 129018683) is 3-O-hex-5-enyl 1-O-hexyl 5-[4-[3,5-bis(hex-5-enoxycarbonyl)phenyl]phenyl]benzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-hex-5-enyl 1-O-hexyl 5-[4-[3,5-bis(hex-5-enoxycarbonyl)phenyl]phenyl]benzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-hex-5-enyl 1-O-hexyl 5-[4-[3,5-bis(hex-5-enoxycarbonyl)phenyl]phenyl]benzene-1,3-dicarboxylate is C=CCCCCOC(=O)c1cc(C(=O)OCCCCC=C)cc(-c2ccc(-c3cc(C(=O)OCCCCC=C)cc(C(=O)OCCCCCC)c3)cc2)c1.
What is the InChIKey of 3-O-hex-5-enyl 1-O-hexyl 5-[4-[3,5-bis(hex-5-enoxycarbonyl)phenyl]phenyl]benzene-1,3-dicarboxylate?
The InChIKey is NEGGYOVYXAMPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56O8/c1-5-9-13-17-25-51-43(47)39-29-37(30-40(33-39)44(48)52-26-18-14-10-6-2)35-21-23-36(24-22-35)38-31-41(45(49)53-27-19-15-11-7-3)34-42(32-38)46(50)54-28-20-16-12-8-4/h5-7,21-24,29-34H,1-3,8-20,25-28H2,4H3.
What are the key properties of 3-O-hex-5-enyl 1-O-hexyl 5-[4-[3,5-bis(hex-5-enoxycarbonyl)phenyl]phenyl]benzene-1,3-dicarboxylate?
3-O-hex-5-enyl 1-O-hexyl 5-[4-[3,5-bis(hex-5-enoxycarbonyl)phenyl]phenyl]benzene-1,3-dicarboxylate has a molecular weight of 736.95 g/mol, XLogP of 11.30, 26 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-hex-5-enyl 1-O-hexyl 5-[4-[3,5-bis(hex-5-enoxycarbonyl)phenyl]phenyl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 129018683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).