[4-[(Z)-oct-5-enoxy]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate

C29H40O4 — CID 67948613

IUPAC[4-[(Z)-oct-5-enoxy]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
SMILESCC/C=C\CCCCOc1ccc(OC(=O)c2ccc(O[C@@H](C)CCCCCC)cc2)cc1
InChIInChI=1S/C29H40O4/c1-4-6-8-10-11-13-23-31-26-19-21-28(22-20-26)33-29(30)25-15-17-27(18-16-25)32-24(3)14-12-9-7-5-2/h6,8,15-22,24H,4-5,7,9-14,23H2,1-3H3/b8-6-/t24-/m0/s1
InChIKeyMGZZFAKUJMOBRS-VOVDEZLQSA-N
MW452.64 g/mol
LogP8.16
Rot. Bonds16

About [4-[(Z)-oct-5-enoxy]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate

[4-[(Z)-oct-5-enoxy]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate (PubChem CID 67948613) has the molecular formula C29H40O4 and a molecular weight of 452.64 g/mol. Its IUPAC name is [4-[(Z)-oct-5-enoxy]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate.

Molecular Properties

Compound Name[4-[(Z)-oct-5-enoxy]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
PubChem CID67948613
Molecular FormulaC29H40O4
Molecular Weight452.64 g/mol
Exact Mass452.29
IUPAC Name[4-[(Z)-oct-5-enoxy]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
SMILESCC/C=C\CCCCOc1ccc(OC(=O)c2ccc(O[C@@H](C)CCCCCC)cc2)cc1
InChIInChI=1S/C29H40O4/c1-4-6-8-10-11-13-23-31-26-19-21-28(22-20-26)33-29(30)25-15-17-27(18-16-25)32-24(3)14-12-9-7-5-2/h6,8,15-22,24H,4-5,7,9-14,23H2,1-3H3/b8-6-/t24-/m0/s1
InChIKeyMGZZFAKUJMOBRS-VOVDEZLQSA-N
XLogP8.16
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 ≤ 58.16
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'}

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Related Compounds

[4-[(Z)-undec-5-enoxy]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 67948233
[4-[(2S)-octan-2-yl]oxyphenyl] 4-undec-10-enoxybenzoate
CID 54149036
(4-decoxyphenyl) 4-[(2S)-hexan-2-yl]oxybenzoate
CID 40737002
(4-pentoxyphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 14669785
[4-(4-octoxyphenyl)phenyl] 4-octan-2-yloxybenzoate
CID 14669812
[4-[(Z)-undec-5-enoxy]phenyl] 4-[(6S)-6-methyloctoxy]benzoate
CID 67948686
[4-[(Z)-oct-5-enoxy]phenyl] 4-[(6S)-6-methyloctoxy]benzoate
CID 67948424
(4-octan-2-yloxyphenyl) 4-[4-(2-hydroxyethoxy)phenyl]benzoate
CID 70438933
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate
CID 100920136
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 100920133
(4-non-5-enoxyphenyl) 4-(6-methyloctoxy)benzoate
CID 67948173
[4-[(2R)-octan-2-yl]oxyphenyl] 4-[4-(11-chloro-11-oxoundecoxy)phenyl]benzoate
CID 100914032

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-oct-5-enoxy]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate?
The IUPAC name of [4-[(Z)-oct-5-enoxy]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate (CID 67948613) is [4-[(Z)-oct-5-enoxy]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate.
What is the SMILES notation for [4-[(Z)-oct-5-enoxy]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate?
The canonical SMILES for [4-[(Z)-oct-5-enoxy]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate is CC/C=C\CCCCOc1ccc(OC(=O)c2ccc(O[C@@H](C)CCCCCC)cc2)cc1.
What is the InChIKey of [4-[(Z)-oct-5-enoxy]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate?
The InChIKey is MGZZFAKUJMOBRS-VOVDEZLQSA-N. The full InChI is InChI=1S/C29H40O4/c1-4-6-8-10-11-13-23-31-26-19-21-28(22-20-26)33-29(30)25-15-17-27(18-16-25)32-24(3)14-12-9-7-5-2/h6,8,15-22,24H,4-5,7,9-14,23H2,1-3H3/b8-6-/t24-/m0/s1.
What are the key properties of [4-[(Z)-oct-5-enoxy]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate?
[4-[(Z)-oct-5-enoxy]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate has a molecular weight of 452.64 g/mol, XLogP of 8.16, 16 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-[(2S)-octan-2-yl]oxybenzoate is sourced from PubChem (CID 67948613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).