[3-dodecanoyloxy-4-[3-(4-hydroxy-2-phenylmethoxyphenyl)-3-oxoprop-1-enyl]phenyl] dodecanoate

C46H62O7 — CID 139826410

About [3-dodecanoyloxy-4-[3-(4-hydroxy-2-phenylmethoxyphenyl)-3-oxoprop-1-enyl]phenyl] dodecanoate

[3-dodecanoyloxy-4-[3-(4-hydroxy-2-phenylmethoxyphenyl)-3-oxoprop-1-enyl]phenyl] dodecanoate (PubChem CID 139826410) has the molecular formula C46H62O7 and a molecular weight of 727.00 g/mol. Its IUPAC name is [3-dodecanoyloxy-4-[3-(4-hydroxy-2-phenylmethoxyphenyl)-3-oxoprop-1-enyl]phenyl] dodecanoate.

Molecular Properties

• Compound Name: [3-dodecanoyloxy-4-[3-(4-hydroxy-2-phenylmethoxyphenyl)-3-oxoprop-1-enyl]phenyl] dodecanoate
• PubChem CID: 139826410
• Molecular Formula: C46H62O7
• Molecular Weight: 727.00 g/mol
• Exact Mass: 726.45
• IUPAC Name: [3-dodecanoyloxy-4-[3-(4-hydroxy-2-phenylmethoxyphenyl)-3-oxoprop-1-enyl]phenyl] dodecanoate
• SMILES: CCCCCCCCCCCC(=O)Oc1ccc(C=CC(=O)c2ccc(O)cc2OCc2ccccc2)c(OC(=O)CCCCCCCCCCC)c1
• InChI: InChI=1S/C46H62O7/c1-3-5-7-9-11-13-15-17-22-26-45(49)52-40-31-28-38(43(35-40)53-46(50)27-23-18-16-14-12-10-8-6-4-2)29-33-42(48)41-32-30-39(47)34-44(41)51-36-37-24-20-19-21-25-37/h19-21,24-25,28-35,47H,3-18,22-23,26-27,36H2,1-2H3
• InChIKey: YOYHDSCOSUIROG-UHFFFAOYSA-N
• XLogP: 12.52
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 28
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.00
LogP ≤ 5	12.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of [3-dodecanoyloxy-4-[3-(4-hydroxy-2-phenylmethoxyphenyl)-3-oxoprop-1-enyl]phenyl] dodecanoate?

The IUPAC name of [3-dodecanoyloxy-4-[3-(4-hydroxy-2-phenylmethoxyphenyl)-3-oxoprop-1-enyl]phenyl] dodecanoate (CID 139826410) is [3-dodecanoyloxy-4-[3-(4-hydroxy-2-phenylmethoxyphenyl)-3-oxoprop-1-enyl]phenyl] dodecanoate.

What is the SMILES notation for [3-dodecanoyloxy-4-[3-(4-hydroxy-2-phenylmethoxyphenyl)-3-oxoprop-1-enyl]phenyl] dodecanoate?

The canonical SMILES for [3-dodecanoyloxy-4-[3-(4-hydroxy-2-phenylmethoxyphenyl)-3-oxoprop-1-enyl]phenyl] dodecanoate is CCCCCCCCCCCC(=O)Oc1ccc(C=CC(=O)c2ccc(O)cc2OCc2ccccc2)c(OC(=O)CCCCCCCCCCC)c1.

What is the InChIKey of [3-dodecanoyloxy-4-[3-(4-hydroxy-2-phenylmethoxyphenyl)-3-oxoprop-1-enyl]phenyl] dodecanoate?

The InChIKey is YOYHDSCOSUIROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H62O7/c1-3-5-7-9-11-13-15-17-22-26-45(49)52-40-31-28-38(43(35-40)53-46(50)27-23-18-16-14-12-10-8-6-4-2)29-33-42(48)41-32-30-39(47)34-44(41)51-36-37-24-20-19-21-25-37/h19-21,24-25,28-35,47H,3-18,22-23,26-27,36H2,1-2H3.

What are the key properties of [3-dodecanoyloxy-4-[3-(4-hydroxy-2-phenylmethoxyphenyl)-3-oxoprop-1-enyl]phenyl] dodecanoate?

[3-dodecanoyloxy-4-[3-(4-hydroxy-2-phenylmethoxyphenyl)-3-oxoprop-1-enyl]phenyl] dodecanoate has a molecular weight of 727.00 g/mol, XLogP of 12.52, 28 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-dodecanoyloxy-4-[3-(4-hydroxy-2-phenylmethoxyphenyl)-3-oxoprop-1-enyl]phenyl] dodecanoate is sourced from PubChem (CID 139826410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).