[4-[(4S)-4-methylhexoxy]phenyl] 4-(4-hex-5-enoxyphenyl)benzoate

C32H38O4 — CID 54538599

IUPAC[4-[(4S)-4-methylhexoxy]phenyl] 4-(4-hex-5-enoxyphenyl)benzoate
SMILESC=CCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(OCCC[C@@H](C)CC)cc3)cc2)cc1
InChIInChI=1S/C32H38O4/c1-4-6-7-8-23-34-29-17-15-27(16-18-29)26-11-13-28(14-12-26)32(33)36-31-21-19-30(20-22-31)35-24-9-10-25(3)5-2/h4,11-22,25H,1,5-10,23-24H2,2-3H3/t25-/m0/s1
InChIKeyZBNGKSKCDQMJJT-VWLOTQADSA-N
MW486.65 g/mol
LogP8.51
Rot. Bonds15

About [4-[(4S)-4-methylhexoxy]phenyl] 4-(4-hex-5-enoxyphenyl)benzoate

[4-[(4S)-4-methylhexoxy]phenyl] 4-(4-hex-5-enoxyphenyl)benzoate (PubChem CID 54538599) has the molecular formula C32H38O4 and a molecular weight of 486.65 g/mol. Its IUPAC name is [4-[(4S)-4-methylhexoxy]phenyl] 4-(4-hex-5-enoxyphenyl)benzoate.

Molecular Properties

Compound Name[4-[(4S)-4-methylhexoxy]phenyl] 4-(4-hex-5-enoxyphenyl)benzoate
PubChem CID54538599
Molecular FormulaC32H38O4
Molecular Weight486.65 g/mol
Exact Mass486.28
IUPAC Name[4-[(4S)-4-methylhexoxy]phenyl] 4-(4-hex-5-enoxyphenyl)benzoate
SMILESC=CCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(OCCC[C@@H](C)CC)cc3)cc2)cc1
InChIInChI=1S/C32H38O4/c1-4-6-7-8-23-34-29-17-15-27(16-18-29)26-11-13-28(14-12-26)32(33)36-31-21-19-30(20-22-31)35-24-9-10-25(3)5-2/h4,11-22,25H,1,5-10,23-24H2,2-3H3/t25-/m0/s1
InChIKeyZBNGKSKCDQMJJT-VWLOTQADSA-N
XLogP8.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.65
LogP ≤ 58.51
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-(4-methylhexoxy)phenyl] 4-(4-hex-5-enoxyphenyl)benzoate
CID 67948224
[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-oct-7-enoxybenzoate
CID 54023445
[4-[4-[(2S)-2-methylbutoxy]phenyl]phenyl] 4-hex-5-enoxybenzoate
CID 175207098
[4-[4-(2-methylbutoxy)phenyl]phenyl] 4-dec-9-enoxybenzoate
CID 67948265
(4-non-8-enoxyphenyl) 4-[4-(2-methylbutoxy)phenyl]benzoate
CID 67948267
(4-but-3-enoxyphenyl) 4-(6-methyloctoxy)benzoate
CID 67948651
(4-but-3-enoxyphenyl) 4-[(6S)-6-methyloctoxy]benzoate
CID 54447815
(4-oct-7-enoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
CID 67948737
[4-[1-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-undec-10-enoxyphenyl)benzoate
CID 102468863

Frequently Asked Questions

What is the IUPAC name of [4-[(4S)-4-methylhexoxy]phenyl] 4-(4-hex-5-enoxyphenyl)benzoate?
The IUPAC name of [4-[(4S)-4-methylhexoxy]phenyl] 4-(4-hex-5-enoxyphenyl)benzoate (CID 54538599) is [4-[(4S)-4-methylhexoxy]phenyl] 4-(4-hex-5-enoxyphenyl)benzoate.
What is the SMILES notation for [4-[(4S)-4-methylhexoxy]phenyl] 4-(4-hex-5-enoxyphenyl)benzoate?
The canonical SMILES for [4-[(4S)-4-methylhexoxy]phenyl] 4-(4-hex-5-enoxyphenyl)benzoate is C=CCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(OCCC[C@@H](C)CC)cc3)cc2)cc1.
What is the InChIKey of [4-[(4S)-4-methylhexoxy]phenyl] 4-(4-hex-5-enoxyphenyl)benzoate?
The InChIKey is ZBNGKSKCDQMJJT-VWLOTQADSA-N. The full InChI is InChI=1S/C32H38O4/c1-4-6-7-8-23-34-29-17-15-27(16-18-29)26-11-13-28(14-12-26)32(33)36-31-21-19-30(20-22-31)35-24-9-10-25(3)5-2/h4,11-22,25H,1,5-10,23-24H2,2-3H3/t25-/m0/s1.
What are the key properties of [4-[(4S)-4-methylhexoxy]phenyl] 4-(4-hex-5-enoxyphenyl)benzoate?
[4-[(4S)-4-methylhexoxy]phenyl] 4-(4-hex-5-enoxyphenyl)benzoate has a molecular weight of 486.65 g/mol, XLogP of 8.51, 15 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-(4-hex-5-enoxyphenyl)benzoate is sourced from PubChem (CID 54538599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).