[4-[(E)-undec-1-enoxy]phenyl] 4-[4-[(2S)-2-methylbutoxy]phenyl]benzoate

C35H44O4 — CID 67948554

IUPAC[4-[(E)-undec-1-enoxy]phenyl] 4-[4-[(2S)-2-methylbutoxy]phenyl]benzoate
SMILESCCCCCCCCC/C=C/Oc1ccc(OC(=O)c2ccc(-c3ccc(OC[C@@H](C)CC)cc3)cc2)cc1
InChIInChI=1S/C35H44O4/c1-4-6-7-8-9-10-11-12-13-26-37-32-22-24-34(25-23-32)39-35(36)31-16-14-29(15-17-31)30-18-20-33(21-19-30)38-27-28(3)5-2/h13-26,28H,4-12,27H2,1-3H3/b26-13+/t28-/m0/s1
InChIKeyBSEUCOXFWCVCST-INJWXVQMSA-N
MW528.73 g/mol
LogP10.03
Rot. Bonds17

About [4-[(E)-undec-1-enoxy]phenyl] 4-[4-[(2S)-2-methylbutoxy]phenyl]benzoate

[4-[(E)-undec-1-enoxy]phenyl] 4-[4-[(2S)-2-methylbutoxy]phenyl]benzoate (PubChem CID 67948554) has the molecular formula C35H44O4 and a molecular weight of 528.73 g/mol. Its IUPAC name is [4-[(E)-undec-1-enoxy]phenyl] 4-[4-[(2S)-2-methylbutoxy]phenyl]benzoate.

Molecular Properties

Compound Name[4-[(E)-undec-1-enoxy]phenyl] 4-[4-[(2S)-2-methylbutoxy]phenyl]benzoate
PubChem CID67948554
Molecular FormulaC35H44O4
Molecular Weight528.73 g/mol
Exact Mass528.32
IUPAC Name[4-[(E)-undec-1-enoxy]phenyl] 4-[4-[(2S)-2-methylbutoxy]phenyl]benzoate
SMILESCCCCCCCCC/C=C/Oc1ccc(OC(=O)c2ccc(-c3ccc(OC[C@@H](C)CC)cc3)cc2)cc1
InChIInChI=1S/C35H44O4/c1-4-6-7-8-9-10-11-12-13-26-37-32-22-24-34(25-23-32)39-35(36)31-16-14-29(15-17-31)30-18-20-33(21-19-30)38-27-28(3)5-2/h13-26,28H,4-12,27H2,1-3H3/b26-13+/t28-/m0/s1
InChIKeyBSEUCOXFWCVCST-INJWXVQMSA-N
XLogP10.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.73
LogP ≤ 510.03
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-[(6S)-6-methyloctoxy]phenyl] 4-[(E)-hept-1-enoxy]benzoate
CID 67948711
[4-[(E)-non-1-enoxy]phenyl] 4-[4-[(3S)-3-methylpentyl]phenyl]benzoate
CID 67948689
[4-[5-(5-methylheptyl)pyrimidin-2-yl]phenyl] 4-oct-1-enoxybenzoate
CID 67948533
(4-non-8-enoxyphenyl) 4-[4-(2-methylbutoxy)phenyl]benzoate
CID 67948267
[4-[(Z)-undec-5-enoxy]phenyl] 4-[(6S)-6-methyloctoxy]benzoate
CID 67948686
[4-[4-(2-methylbutoxy)phenyl]phenyl] 4-dec-9-enoxybenzoate
CID 67948265
[4-[4-[(2S)-2-methylbutoxy]phenyl]phenyl] 4-hex-5-enoxybenzoate
CID 175207098
2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
(4-non-5-enoxyphenyl) 4-(6-methyloctoxy)benzoate
CID 67948173
[4-(4-pentoxyphenyl)phenyl] 4-(3-methylpentoxy)benzoate
CID 20805392
[4-(4-oct-7-enoxyphenyl)phenyl] 4-[(4S)-4-methylhexoxy]benzoate
CID 54008613

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-undec-1-enoxy]phenyl] 4-[4-[(2S)-2-methylbutoxy]phenyl]benzoate?
The IUPAC name of [4-[(E)-undec-1-enoxy]phenyl] 4-[4-[(2S)-2-methylbutoxy]phenyl]benzoate (CID 67948554) is [4-[(E)-undec-1-enoxy]phenyl] 4-[4-[(2S)-2-methylbutoxy]phenyl]benzoate.
What is the SMILES notation for [4-[(E)-undec-1-enoxy]phenyl] 4-[4-[(2S)-2-methylbutoxy]phenyl]benzoate?
The canonical SMILES for [4-[(E)-undec-1-enoxy]phenyl] 4-[4-[(2S)-2-methylbutoxy]phenyl]benzoate is CCCCCCCCC/C=C/Oc1ccc(OC(=O)c2ccc(-c3ccc(OC[C@@H](C)CC)cc3)cc2)cc1.
What is the InChIKey of [4-[(E)-undec-1-enoxy]phenyl] 4-[4-[(2S)-2-methylbutoxy]phenyl]benzoate?
The InChIKey is BSEUCOXFWCVCST-INJWXVQMSA-N. The full InChI is InChI=1S/C35H44O4/c1-4-6-7-8-9-10-11-12-13-26-37-32-22-24-34(25-23-32)39-35(36)31-16-14-29(15-17-31)30-18-20-33(21-19-30)38-27-28(3)5-2/h13-26,28H,4-12,27H2,1-3H3/b26-13+/t28-/m0/s1.
What are the key properties of [4-[(E)-undec-1-enoxy]phenyl] 4-[4-[(2S)-2-methylbutoxy]phenyl]benzoate?
[4-[(E)-undec-1-enoxy]phenyl] 4-[4-[(2S)-2-methylbutoxy]phenyl]benzoate has a molecular weight of 528.73 g/mol, XLogP of 10.03, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-undec-1-enoxy]phenyl] 4-[4-[(2S)-2-methylbutoxy]phenyl]benzoate is sourced from PubChem (CID 67948554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).