[4-[(Z)-oct-5-enoxy]phenyl] 4-[(6S)-6-methyloctoxy]benzoate

C30H42O4 — CID 67948424

IUPAC[4-[(Z)-oct-5-enoxy]phenyl] 4-[(6S)-6-methyloctoxy]benzoate
SMILESCC/C=C\CCCCOc1ccc(OC(=O)c2ccc(OCCCCC[C@@H](C)CC)cc2)cc1
InChIInChI=1S/C30H42O4/c1-4-6-7-8-9-12-23-33-28-19-21-29(22-20-28)34-30(31)26-15-17-27(18-16-26)32-24-13-10-11-14-25(3)5-2/h6-7,15-22,25H,4-5,8-14,23-24H2,1-3H3/b7-6-/t25-/m0/s1
InChIKeyYJBRTZMBBZKEGE-KBDOHKNDSA-N
MW466.66 g/mol
LogP8.41
Rot. Bonds17

About [4-[(Z)-oct-5-enoxy]phenyl] 4-[(6S)-6-methyloctoxy]benzoate

[4-[(Z)-oct-5-enoxy]phenyl] 4-[(6S)-6-methyloctoxy]benzoate (PubChem CID 67948424) has the molecular formula C30H42O4 and a molecular weight of 466.66 g/mol. Its IUPAC name is [4-[(Z)-oct-5-enoxy]phenyl] 4-[(6S)-6-methyloctoxy]benzoate.

Molecular Properties

Compound Name[4-[(Z)-oct-5-enoxy]phenyl] 4-[(6S)-6-methyloctoxy]benzoate
PubChem CID67948424
Molecular FormulaC30H42O4
Molecular Weight466.66 g/mol
Exact Mass466.31
IUPAC Name[4-[(Z)-oct-5-enoxy]phenyl] 4-[(6S)-6-methyloctoxy]benzoate
SMILESCC/C=C\CCCCOc1ccc(OC(=O)c2ccc(OCCCCC[C@@H](C)CC)cc2)cc1
InChIInChI=1S/C30H42O4/c1-4-6-7-8-9-12-23-33-28-19-21-29(22-20-28)34-30(31)26-15-17-27(18-16-26)32-24-13-10-11-14-25(3)5-2/h6-7,15-22,25H,4-5,8-14,23-24H2,1-3H3/b7-6-/t25-/m0/s1
InChIKeyYJBRTZMBBZKEGE-KBDOHKNDSA-N
XLogP8.41
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.66
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze [4-[(Z)-oct-5-enoxy]phenyl] 4-[(6S)-6-methyloctoxy]benzoate with MolForge

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Related Compounds

(4-non-5-enoxyphenyl) 4-(6-methyloctoxy)benzoate
CID 67948173
[4-[(Z)-undec-5-enoxy]phenyl] 4-[(6S)-6-methyloctoxy]benzoate
CID 67948686
[4-[(6S)-6-methyloctoxy]phenyl] 4-[(E)-hept-1-enoxy]benzoate
CID 67948711
(4-but-3-enoxyphenyl) 4-(6-methyloctoxy)benzoate
CID 67948651
[4-[(4S)-4-methylhexoxy]phenyl] 4-oct-7-enoxybenzoate
CID 54023445
(4-but-3-enoxyphenyl) 4-[(6S)-6-methyloctoxy]benzoate
CID 54447815
[4-[(Z)-oct-5-enoxy]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 67948613
[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-[(4S)-4-methylhexoxy]phenyl] 4-[(E)-undec-1-enoxy]benzoate
CID 67948527
[4-(4-methylhexoxy)phenyl] 4-(4-hex-5-enoxyphenyl)benzoate
CID 67948224

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-oct-5-enoxy]phenyl] 4-[(6S)-6-methyloctoxy]benzoate?
The IUPAC name of [4-[(Z)-oct-5-enoxy]phenyl] 4-[(6S)-6-methyloctoxy]benzoate (CID 67948424) is [4-[(Z)-oct-5-enoxy]phenyl] 4-[(6S)-6-methyloctoxy]benzoate.
What is the SMILES notation for [4-[(Z)-oct-5-enoxy]phenyl] 4-[(6S)-6-methyloctoxy]benzoate?
The canonical SMILES for [4-[(Z)-oct-5-enoxy]phenyl] 4-[(6S)-6-methyloctoxy]benzoate is CC/C=C\CCCCOc1ccc(OC(=O)c2ccc(OCCCCC[C@@H](C)CC)cc2)cc1.
What is the InChIKey of [4-[(Z)-oct-5-enoxy]phenyl] 4-[(6S)-6-methyloctoxy]benzoate?
The InChIKey is YJBRTZMBBZKEGE-KBDOHKNDSA-N. The full InChI is InChI=1S/C30H42O4/c1-4-6-7-8-9-12-23-33-28-19-21-29(22-20-28)34-30(31)26-15-17-27(18-16-26)32-24-13-10-11-14-25(3)5-2/h6-7,15-22,25H,4-5,8-14,23-24H2,1-3H3/b7-6-/t25-/m0/s1.
What are the key properties of [4-[(Z)-oct-5-enoxy]phenyl] 4-[(6S)-6-methyloctoxy]benzoate?
[4-[(Z)-oct-5-enoxy]phenyl] 4-[(6S)-6-methyloctoxy]benzoate has a molecular weight of 466.66 g/mol, XLogP of 8.41, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-oct-5-enoxy]phenyl] 4-[(6S)-6-methyloctoxy]benzoate is sourced from PubChem (CID 67948424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).