[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] 2-methoxy-6-pentadecylbenzoate

C41H60O3 — CID 59154458

IUPAC[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] 2-methoxy-6-pentadecylbenzoate
SMILESC=C[C@@](C)(/C=C/c1ccc(OC(=O)c2c(CCCCCCCCCCCCCCC)cccc2OC)cc1)CCC=C(C)C
InChIInChI=1S/C41H60O3/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-24-36-25-21-26-38(43-6)39(36)40(42)44-37-29-27-35(28-30-37)31-33-41(5,8-2)32-22-23-34(3)4/h8,21,23,25-31,33H,2,7,9-20,22,24,32H2,1,3-6H3/b33-31+/t41-/m1/s1
InChIKeyACBMMKPCBZIMSD-SAAQNGAXSA-N
MW600.93 g/mol
LogP12.50
Rot. Bonds23

About [4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] 2-methoxy-6-pentadecylbenzoate

[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] 2-methoxy-6-pentadecylbenzoate (PubChem CID 59154458) has the molecular formula C41H60O3 and a molecular weight of 600.93 g/mol. Its IUPAC name is [4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] 2-methoxy-6-pentadecylbenzoate.

Molecular Properties

Compound Name[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] 2-methoxy-6-pentadecylbenzoate
PubChem CID59154458
Molecular FormulaC41H60O3
Molecular Weight600.93 g/mol
Exact Mass600.45
IUPAC Name[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] 2-methoxy-6-pentadecylbenzoate
SMILESC=C[C@@](C)(/C=C/c1ccc(OC(=O)c2c(CCCCCCCCCCCCCCC)cccc2OC)cc1)CCC=C(C)C
InChIInChI=1S/C41H60O3/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-24-36-25-21-26-38(43-6)39(36)40(42)44-37-29-27-35(28-30-37)31-33-41(5,8-2)32-22-23-34(3)4/h8,21,23,25-31,33H,2,7,9-20,22,24,32H2,1,3-6H3/b33-31+/t41-/m1/s1
InChIKeyACBMMKPCBZIMSD-SAAQNGAXSA-N
XLogP12.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.93
LogP ≤ 512.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] 2-methoxy-6-pentadecylbenzoate?
The IUPAC name of [4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] 2-methoxy-6-pentadecylbenzoate (CID 59154458) is [4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] 2-methoxy-6-pentadecylbenzoate.
What is the SMILES notation for [4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] 2-methoxy-6-pentadecylbenzoate?
The canonical SMILES for [4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] 2-methoxy-6-pentadecylbenzoate is C=C[C@@](C)(/C=C/c1ccc(OC(=O)c2c(CCCCCCCCCCCCCCC)cccc2OC)cc1)CCC=C(C)C.
What is the InChIKey of [4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] 2-methoxy-6-pentadecylbenzoate?
The InChIKey is ACBMMKPCBZIMSD-SAAQNGAXSA-N. The full InChI is InChI=1S/C41H60O3/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-24-36-25-21-26-38(43-6)39(36)40(42)44-37-29-27-35(28-30-37)31-33-41(5,8-2)32-22-23-34(3)4/h8,21,23,25-31,33H,2,7,9-20,22,24,32H2,1,3-6H3/b33-31+/t41-/m1/s1.
What are the key properties of [4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] 2-methoxy-6-pentadecylbenzoate?
[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] 2-methoxy-6-pentadecylbenzoate has a molecular weight of 600.93 g/mol, XLogP of 12.50, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] 2-methoxy-6-pentadecylbenzoate is sourced from PubChem (CID 59154458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).