3-O-hex-5-enyl 1-O-hexyl 5-(3-formyl-5-hex-5-enoxycarbonylphenyl)benzene-1,3-dicarboxylate

C34H42O7 — CID 129018622

IUPAC3-O-hex-5-enyl 1-O-hexyl 5-(3-formyl-5-hex-5-enoxycarbonylphenyl)benzene-1,3-dicarboxylate
SMILESC=CCCCCOC(=O)c1cc(C=O)cc(-c2cc(C(=O)OCCCCC=C)cc(C(=O)OCCCCCC)c2)c1
InChIInChI=1S/C34H42O7/c1-4-7-10-13-16-39-32(36)29-20-26(25-35)19-27(21-29)28-22-30(33(37)40-17-14-11-8-5-2)24-31(23-28)34(38)41-18-15-12-9-6-3/h4-5,19-25H,1-2,6-18H2,3H3
InChIKeyQMEZWRXMKYMPRR-UHFFFAOYSA-N
MW562.70 g/mol
LogP7.93
Rot. Bonds20

About 3-O-hex-5-enyl 1-O-hexyl 5-(3-formyl-5-hex-5-enoxycarbonylphenyl)benzene-1,3-dicarboxylate

3-O-hex-5-enyl 1-O-hexyl 5-(3-formyl-5-hex-5-enoxycarbonylphenyl)benzene-1,3-dicarboxylate (PubChem CID 129018622) has the molecular formula C34H42O7 and a molecular weight of 562.70 g/mol. Its IUPAC name is 3-O-hex-5-enyl 1-O-hexyl 5-(3-formyl-5-hex-5-enoxycarbonylphenyl)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-hex-5-enyl 1-O-hexyl 5-(3-formyl-5-hex-5-enoxycarbonylphenyl)benzene-1,3-dicarboxylate
PubChem CID129018622
Molecular FormulaC34H42O7
Molecular Weight562.70 g/mol
Exact Mass562.29
IUPAC Name3-O-hex-5-enyl 1-O-hexyl 5-(3-formyl-5-hex-5-enoxycarbonylphenyl)benzene-1,3-dicarboxylate
SMILESC=CCCCCOC(=O)c1cc(C=O)cc(-c2cc(C(=O)OCCCCC=C)cc(C(=O)OCCCCCC)c2)c1
InChIInChI=1S/C34H42O7/c1-4-7-10-13-16-39-32(36)29-20-26(25-35)19-27(21-29)28-22-30(33(37)40-17-14-11-8-5-2)24-31(23-28)34(38)41-18-15-12-9-6-3/h4-5,19-25H,1-2,6-18H2,3H3
InChIKeyQMEZWRXMKYMPRR-UHFFFAOYSA-N
XLogP7.93
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.70
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-O-hex-5-enyl 1-O-hexyl 5-(3-formyl-5-hex-5-enoxycarbonylphenyl)benzene-1,3-dicarboxylate with MolForge

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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
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
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
hexadecyl 4-formylbenzoate
CID 13404983
dioctyl pyridine-3,5-dicarboxylate
CID 102176297
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
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
hexyl 4-ethenylbenzoate
CID 12541506
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

Frequently Asked Questions

What is the IUPAC name of 3-O-hex-5-enyl 1-O-hexyl 5-(3-formyl-5-hex-5-enoxycarbonylphenyl)benzene-1,3-dicarboxylate?
The IUPAC name of 3-O-hex-5-enyl 1-O-hexyl 5-(3-formyl-5-hex-5-enoxycarbonylphenyl)benzene-1,3-dicarboxylate (CID 129018622) is 3-O-hex-5-enyl 1-O-hexyl 5-(3-formyl-5-hex-5-enoxycarbonylphenyl)benzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-hex-5-enyl 1-O-hexyl 5-(3-formyl-5-hex-5-enoxycarbonylphenyl)benzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-hex-5-enyl 1-O-hexyl 5-(3-formyl-5-hex-5-enoxycarbonylphenyl)benzene-1,3-dicarboxylate is C=CCCCCOC(=O)c1cc(C=O)cc(-c2cc(C(=O)OCCCCC=C)cc(C(=O)OCCCCCC)c2)c1.
What is the InChIKey of 3-O-hex-5-enyl 1-O-hexyl 5-(3-formyl-5-hex-5-enoxycarbonylphenyl)benzene-1,3-dicarboxylate?
The InChIKey is QMEZWRXMKYMPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42O7/c1-4-7-10-13-16-39-32(36)29-20-26(25-35)19-27(21-29)28-22-30(33(37)40-17-14-11-8-5-2)24-31(23-28)34(38)41-18-15-12-9-6-3/h4-5,19-25H,1-2,6-18H2,3H3.
What are the key properties of 3-O-hex-5-enyl 1-O-hexyl 5-(3-formyl-5-hex-5-enoxycarbonylphenyl)benzene-1,3-dicarboxylate?
3-O-hex-5-enyl 1-O-hexyl 5-(3-formyl-5-hex-5-enoxycarbonylphenyl)benzene-1,3-dicarboxylate has a molecular weight of 562.70 g/mol, XLogP of 7.93, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-hex-5-enyl 1-O-hexyl 5-(3-formyl-5-hex-5-enoxycarbonylphenyl)benzene-1,3-dicarboxylate is sourced from PubChem (CID 129018622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).