[4-[(4S)-4-methylhexoxy]phenyl] 4-[(E)-undec-1-enoxy]benzoate

C31H44O4 — CID 67948527

IUPAC[4-[(4S)-4-methylhexoxy]phenyl] 4-[(E)-undec-1-enoxy]benzoate
SMILESCCCCCCCCC/C=C/Oc1ccc(C(=O)Oc2ccc(OCCC[C@@H](C)CC)cc2)cc1
InChIInChI=1S/C31H44O4/c1-4-6-7-8-9-10-11-12-13-24-33-28-18-16-27(17-19-28)31(32)35-30-22-20-29(21-23-30)34-25-14-15-26(3)5-2/h13,16-24,26H,4-12,14-15,25H2,1-3H3/b24-13+/t26-/m0/s1
InChIKeyUVMPNUHHAWFDKI-LNXFQTKESA-N
MW480.69 g/mol
LogP9.14
Rot. Bonds18

About [4-[(4S)-4-methylhexoxy]phenyl] 4-[(E)-undec-1-enoxy]benzoate

[4-[(4S)-4-methylhexoxy]phenyl] 4-[(E)-undec-1-enoxy]benzoate (PubChem CID 67948527) has the molecular formula C31H44O4 and a molecular weight of 480.69 g/mol. Its IUPAC name is [4-[(4S)-4-methylhexoxy]phenyl] 4-[(E)-undec-1-enoxy]benzoate.

Molecular Properties

Compound Name[4-[(4S)-4-methylhexoxy]phenyl] 4-[(E)-undec-1-enoxy]benzoate
PubChem CID67948527
Molecular FormulaC31H44O4
Molecular Weight480.69 g/mol
Exact Mass480.32
IUPAC Name[4-[(4S)-4-methylhexoxy]phenyl] 4-[(E)-undec-1-enoxy]benzoate
SMILESCCCCCCCCC/C=C/Oc1ccc(C(=O)Oc2ccc(OCCC[C@@H](C)CC)cc2)cc1
InChIInChI=1S/C31H44O4/c1-4-6-7-8-9-10-11-12-13-24-33-28-18-16-27(17-19-28)31(32)35-30-22-20-29(21-23-30)34-25-14-15-26(3)5-2/h13,16-24,26H,4-12,14-15,25H2,1-3H3/b24-13+/t26-/m0/s1
InChIKeyUVMPNUHHAWFDKI-LNXFQTKESA-N
XLogP9.14
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.69
LogP ≤ 59.14
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'}

Analyze [4-[(4S)-4-methylhexoxy]phenyl] 4-[(E)-undec-1-enoxy]benzoate with MolForge

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Related Compounds

[4-[(6S)-6-methyloctoxy]phenyl] 4-[(E)-hept-1-enoxy]benzoate
CID 67948711
[4-[(E)-undec-1-enoxy]phenyl] 4-[4-[(2S)-2-methylbutoxy]phenyl]benzoate
CID 67948554
[4-[(Z)-undec-5-enoxy]phenyl] 4-[(6S)-6-methyloctoxy]benzoate
CID 67948686
[4-[(E)-non-1-enoxy]phenyl] 4-[4-[(3S)-3-methylpentyl]phenyl]benzoate
CID 67948689
(4-non-5-enoxyphenyl) 4-(6-methyloctoxy)benzoate
CID 67948173
[4-[5-(5-methylheptyl)pyrimidin-2-yl]phenyl] 4-oct-1-enoxybenzoate
CID 67948533
[4-[(Z)-oct-5-enoxy]phenyl] 4-[(6S)-6-methyloctoxy]benzoate
CID 67948424
[4-[(4S)-4-methylhexoxy]phenyl] 4-oct-7-enoxybenzoate
CID 54023445
[4-(4-oct-7-enoxyphenyl)phenyl] 4-[(4S)-4-methylhexoxy]benzoate
CID 54008613
[4-(4-dec-9-enoxyphenyl)phenyl] 4-(4-methylhexoxy)benzoate
CID 67948468
(4-dec-9-enoxyphenyl) 4-[4-[(4S)-4-methylhexoxy]phenyl]benzoate
CID 54140837
[4-(4-methylhexoxy)phenyl] 4-(4-hex-5-enoxyphenyl)benzoate
CID 67948224

Frequently Asked Questions

What is the IUPAC name of [4-[(4S)-4-methylhexoxy]phenyl] 4-[(E)-undec-1-enoxy]benzoate?
The IUPAC name of [4-[(4S)-4-methylhexoxy]phenyl] 4-[(E)-undec-1-enoxy]benzoate (CID 67948527) is [4-[(4S)-4-methylhexoxy]phenyl] 4-[(E)-undec-1-enoxy]benzoate.
What is the SMILES notation for [4-[(4S)-4-methylhexoxy]phenyl] 4-[(E)-undec-1-enoxy]benzoate?
The canonical SMILES for [4-[(4S)-4-methylhexoxy]phenyl] 4-[(E)-undec-1-enoxy]benzoate is CCCCCCCCC/C=C/Oc1ccc(C(=O)Oc2ccc(OCCC[C@@H](C)CC)cc2)cc1.
What is the InChIKey of [4-[(4S)-4-methylhexoxy]phenyl] 4-[(E)-undec-1-enoxy]benzoate?
The InChIKey is UVMPNUHHAWFDKI-LNXFQTKESA-N. The full InChI is InChI=1S/C31H44O4/c1-4-6-7-8-9-10-11-12-13-24-33-28-18-16-27(17-19-28)31(32)35-30-22-20-29(21-23-30)34-25-14-15-26(3)5-2/h13,16-24,26H,4-12,14-15,25H2,1-3H3/b24-13+/t26-/m0/s1.
What are the key properties of [4-[(4S)-4-methylhexoxy]phenyl] 4-[(E)-undec-1-enoxy]benzoate?
[4-[(4S)-4-methylhexoxy]phenyl] 4-[(E)-undec-1-enoxy]benzoate has a molecular weight of 480.69 g/mol, XLogP of 9.14, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4S)-4-methylhexoxy]phenyl] 4-[(E)-undec-1-enoxy]benzoate is sourced from PubChem (CID 67948527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).