[4-[(6S)-6-methyloctoxy]phenyl] 4-[(E)-hept-1-enoxy]benzoate

C29H40O4 — CID 67948711

IUPAC[4-[(6S)-6-methyloctoxy]phenyl] 4-[(E)-hept-1-enoxy]benzoate
SMILESCCCCC/C=C/Oc1ccc(C(=O)Oc2ccc(OCCCCC[C@@H](C)CC)cc2)cc1
InChIInChI=1S/C29H40O4/c1-4-6-7-8-11-22-31-26-16-14-25(15-17-26)29(30)33-28-20-18-27(19-21-28)32-23-12-9-10-13-24(3)5-2/h11,14-22,24H,4-10,12-13,23H2,1-3H3/b22-11+/t24-/m0/s1
InChIKeyVQDJIEBTDMMQDG-SPVXFMEISA-N
MW452.64 g/mol
LogP8.36
Rot. Bonds16

About [4-[(6S)-6-methyloctoxy]phenyl] 4-[(E)-hept-1-enoxy]benzoate

[4-[(6S)-6-methyloctoxy]phenyl] 4-[(E)-hept-1-enoxy]benzoate (PubChem CID 67948711) has the molecular formula C29H40O4 and a molecular weight of 452.64 g/mol. Its IUPAC name is [4-[(6S)-6-methyloctoxy]phenyl] 4-[(E)-hept-1-enoxy]benzoate.

Molecular Properties

Compound Name[4-[(6S)-6-methyloctoxy]phenyl] 4-[(E)-hept-1-enoxy]benzoate
PubChem CID67948711
Molecular FormulaC29H40O4
Molecular Weight452.64 g/mol
Exact Mass452.29
IUPAC Name[4-[(6S)-6-methyloctoxy]phenyl] 4-[(E)-hept-1-enoxy]benzoate
SMILESCCCCC/C=C/Oc1ccc(C(=O)Oc2ccc(OCCCCC[C@@H](C)CC)cc2)cc1
InChIInChI=1S/C29H40O4/c1-4-6-7-8-11-22-31-26-16-14-25(15-17-26)29(30)33-28-20-18-27(19-21-28)32-23-12-9-10-13-24(3)5-2/h11,14-22,24H,4-10,12-13,23H2,1-3H3/b22-11+/t24-/m0/s1
InChIKeyVQDJIEBTDMMQDG-SPVXFMEISA-N
XLogP8.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(4S)-4-methylhexoxy]phenyl] 4-[(E)-undec-1-enoxy]benzoate
CID 67948527
[4-[(Z)-undec-5-enoxy]phenyl] 4-[(6S)-6-methyloctoxy]benzoate
CID 67948686
[4-[(E)-undec-1-enoxy]phenyl] 4-[4-[(2S)-2-methylbutoxy]phenyl]benzoate
CID 67948554
(4-non-5-enoxyphenyl) 4-(6-methyloctoxy)benzoate
CID 67948173
[4-[(Z)-oct-5-enoxy]phenyl] 4-[(6S)-6-methyloctoxy]benzoate
CID 67948424
[4-[5-(5-methylheptyl)pyrimidin-2-yl]phenyl] 4-oct-1-enoxybenzoate
CID 67948533
[4-[(E)-non-1-enoxy]phenyl] 4-[4-[(3S)-3-methylpentyl]phenyl]benzoate
CID 67948689
[4-[(Z)-undec-5-enoxy]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 67948233
(4-but-3-enoxyphenyl) 4-[(6S)-6-methyloctoxy]benzoate
CID 54447815
[4-[(4S)-4-methylhexoxy]phenyl] 4-oct-7-enoxybenzoate
CID 54023445
(4-but-3-enoxyphenyl) 4-(6-methyloctoxy)benzoate
CID 67948651
[4-(4-pentoxyphenyl)phenyl] 4-(3-methylpentoxy)benzoate
CID 20805392

Frequently Asked Questions

What is the IUPAC name of [4-[(6S)-6-methyloctoxy]phenyl] 4-[(E)-hept-1-enoxy]benzoate?
The IUPAC name of [4-[(6S)-6-methyloctoxy]phenyl] 4-[(E)-hept-1-enoxy]benzoate (CID 67948711) is [4-[(6S)-6-methyloctoxy]phenyl] 4-[(E)-hept-1-enoxy]benzoate.
What is the SMILES notation for [4-[(6S)-6-methyloctoxy]phenyl] 4-[(E)-hept-1-enoxy]benzoate?
The canonical SMILES for [4-[(6S)-6-methyloctoxy]phenyl] 4-[(E)-hept-1-enoxy]benzoate is CCCCC/C=C/Oc1ccc(C(=O)Oc2ccc(OCCCCC[C@@H](C)CC)cc2)cc1.
What is the InChIKey of [4-[(6S)-6-methyloctoxy]phenyl] 4-[(E)-hept-1-enoxy]benzoate?
The InChIKey is VQDJIEBTDMMQDG-SPVXFMEISA-N. The full InChI is InChI=1S/C29H40O4/c1-4-6-7-8-11-22-31-26-16-14-25(15-17-26)29(30)33-28-20-18-27(19-21-28)32-23-12-9-10-13-24(3)5-2/h11,14-22,24H,4-10,12-13,23H2,1-3H3/b22-11+/t24-/m0/s1.
What are the key properties of [4-[(6S)-6-methyloctoxy]phenyl] 4-[(E)-hept-1-enoxy]benzoate?
[4-[(6S)-6-methyloctoxy]phenyl] 4-[(E)-hept-1-enoxy]benzoate has a molecular weight of 452.64 g/mol, XLogP of 8.36, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6S)-6-methyloctoxy]phenyl] 4-[(E)-hept-1-enoxy]benzoate is sourced from PubChem (CID 67948711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).