butan-2-yl 4-[4-phenyl-1-(12-prop-2-enoyloxydodecoxy)cyclohexa-2,4-diene-1-carbonyl]oxybenzoate

C39H50O7 — CID 70376437

About butan-2-yl 4-[4-phenyl-1-(12-prop-2-enoyloxydodecoxy)cyclohexa-2,4-diene-1-carbonyl]oxybenzoate

butan-2-yl 4-[4-phenyl-1-(12-prop-2-enoyloxydodecoxy)cyclohexa-2,4-diene-1-carbonyl]oxybenzoate (PubChem CID 70376437) has the molecular formula C39H50O7 and a molecular weight of 630.82 g/mol. Its IUPAC name is butan-2-yl 4-[4-phenyl-1-(12-prop-2-enoyloxydodecoxy)cyclohexa-2,4-diene-1-carbonyl]oxybenzoate.

Molecular Properties

• Compound Name: butan-2-yl 4-[4-phenyl-1-(12-prop-2-enoyloxydodecoxy)cyclohexa-2,4-diene-1-carbonyl]oxybenzoate
• PubChem CID: 70376437
• Molecular Formula: C39H50O7
• Molecular Weight: 630.82 g/mol
• Exact Mass: 630.36
• IUPAC Name: butan-2-yl 4-[4-phenyl-1-(12-prop-2-enoyloxydodecoxy)cyclohexa-2,4-diene-1-carbonyl]oxybenzoate
• SMILES: C=CC(=O)OCCCCCCCCCCCCOC1(C(=O)Oc2ccc(C(=O)OC(C)CC)cc2)C=CC(c2ccccc2)=CC1
• InChI: InChI=1S/C39H50O7/c1-4-31(3)45-37(41)34-21-23-35(24-22-34)46-38(42)39(27-25-33(26-28-39)32-19-15-14-16-20-32)44-30-18-13-11-9-7-6-8-10-12-17-29-43-36(40)5-2/h5,14-16,19-27,31H,2,4,6-13,17-18,28-30H2,1,3H3
• InChIKey: LGNRFMOQAZALJK-UHFFFAOYSA-N
• XLogP: 8.98
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.82
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	0
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 butan-2-yl 4-[4-phenyl-1-(12-prop-2-enoyloxydodecoxy)cyclohexa-2,4-diene-1-carbonyl]oxybenzoate?

The IUPAC name of butan-2-yl 4-[4-phenyl-1-(12-prop-2-enoyloxydodecoxy)cyclohexa-2,4-diene-1-carbonyl]oxybenzoate (CID 70376437) is butan-2-yl 4-[4-phenyl-1-(12-prop-2-enoyloxydodecoxy)cyclohexa-2,4-diene-1-carbonyl]oxybenzoate.

What is the SMILES notation for butan-2-yl 4-[4-phenyl-1-(12-prop-2-enoyloxydodecoxy)cyclohexa-2,4-diene-1-carbonyl]oxybenzoate?

The canonical SMILES for butan-2-yl 4-[4-phenyl-1-(12-prop-2-enoyloxydodecoxy)cyclohexa-2,4-diene-1-carbonyl]oxybenzoate is C=CC(=O)OCCCCCCCCCCCCOC1(C(=O)Oc2ccc(C(=O)OC(C)CC)cc2)C=CC(c2ccccc2)=CC1.

What is the InChIKey of butan-2-yl 4-[4-phenyl-1-(12-prop-2-enoyloxydodecoxy)cyclohexa-2,4-diene-1-carbonyl]oxybenzoate?

The InChIKey is LGNRFMOQAZALJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50O7/c1-4-31(3)45-37(41)34-21-23-35(24-22-34)46-38(42)39(27-25-33(26-28-39)32-19-15-14-16-20-32)44-30-18-13-11-9-7-6-8-10-12-17-29-43-36(40)5-2/h5,14-16,19-27,31H,2,4,6-13,17-18,28-30H2,1,3H3.

What are the key properties of butan-2-yl 4-[4-phenyl-1-(12-prop-2-enoyloxydodecoxy)cyclohexa-2,4-diene-1-carbonyl]oxybenzoate?

butan-2-yl 4-[4-phenyl-1-(12-prop-2-enoyloxydodecoxy)cyclohexa-2,4-diene-1-carbonyl]oxybenzoate has a molecular weight of 630.82 g/mol, XLogP of 8.98, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butan-2-yl 4-[4-phenyl-1-(12-prop-2-enoyloxydodecoxy)cyclohexa-2,4-diene-1-carbonyl]oxybenzoate is sourced from PubChem (CID 70376437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).