(4-dec-9-enoxyphenyl) 4-[4-[(4S)-4-methylhexoxy]phenyl]benzoate

C36H46O4 — CID 54140837

IUPAC(4-dec-9-enoxyphenyl) 4-[4-[(4S)-4-methylhexoxy]phenyl]benzoate
SMILESC=CCCCCCCCCOc1ccc(OC(=O)c2ccc(-c3ccc(OCCC[C@@H](C)CC)cc3)cc2)cc1
InChIInChI=1S/C36H46O4/c1-4-6-7-8-9-10-11-12-27-38-34-23-25-35(26-24-34)40-36(37)32-17-15-30(16-18-32)31-19-21-33(22-20-31)39-28-13-14-29(3)5-2/h4,15-26,29H,1,5-14,27-28H2,2-3H3/t29-/m0/s1
InChIKeyOAZBBHHVMPCYLI-LJAQVGFWSA-N
MW542.76 g/mol
LogP10.07
Rot. Bonds19

About (4-dec-9-enoxyphenyl) 4-[4-[(4S)-4-methylhexoxy]phenyl]benzoate

(4-dec-9-enoxyphenyl) 4-[4-[(4S)-4-methylhexoxy]phenyl]benzoate (PubChem CID 54140837) has the molecular formula C36H46O4 and a molecular weight of 542.76 g/mol. Its IUPAC name is (4-dec-9-enoxyphenyl) 4-[4-[(4S)-4-methylhexoxy]phenyl]benzoate.

Molecular Properties

Compound Name(4-dec-9-enoxyphenyl) 4-[4-[(4S)-4-methylhexoxy]phenyl]benzoate
PubChem CID54140837
Molecular FormulaC36H46O4
Molecular Weight542.76 g/mol
Exact Mass542.34
IUPAC Name(4-dec-9-enoxyphenyl) 4-[4-[(4S)-4-methylhexoxy]phenyl]benzoate
SMILESC=CCCCCCCCCOc1ccc(OC(=O)c2ccc(-c3ccc(OCCC[C@@H](C)CC)cc3)cc2)cc1
InChIInChI=1S/C36H46O4/c1-4-6-7-8-9-10-11-12-27-38-34-23-25-35(26-24-34)40-36(37)32-17-15-30(16-18-32)31-19-21-33(22-20-31)39-28-13-14-29(3)5-2/h4,15-26,29H,1,5-14,27-28H2,2-3H3/t29-/m0/s1
InChIKeyOAZBBHHVMPCYLI-LJAQVGFWSA-N
XLogP10.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.76
LogP ≤ 510.07
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-dec-9-enoxyphenyl) 4-[4-[(4S)-4-methylhexoxy]phenyl]benzoate with MolForge

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Related Compounds

[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-(4-methylhexoxy)phenyl] 4-(4-hex-5-enoxyphenyl)benzoate
CID 67948224
[4-[(4S)-4-methylhexoxy]phenyl] 4-(4-hex-5-enoxyphenyl)benzoate
CID 54538599
[4-[(4S)-4-methylhexoxy]phenyl] 4-oct-7-enoxybenzoate
CID 54023445
[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-[4-[(2S)-2-methylbutoxy]phenyl]phenyl] 4-hex-5-enoxybenzoate
CID 175207098
(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-dec-9-enoxyphenyl) 4-[4-[(4S)-4-methylhexoxy]phenyl]benzoate?
The IUPAC name of (4-dec-9-enoxyphenyl) 4-[4-[(4S)-4-methylhexoxy]phenyl]benzoate (CID 54140837) is (4-dec-9-enoxyphenyl) 4-[4-[(4S)-4-methylhexoxy]phenyl]benzoate.
What is the SMILES notation for (4-dec-9-enoxyphenyl) 4-[4-[(4S)-4-methylhexoxy]phenyl]benzoate?
The canonical SMILES for (4-dec-9-enoxyphenyl) 4-[4-[(4S)-4-methylhexoxy]phenyl]benzoate is C=CCCCCCCCCOc1ccc(OC(=O)c2ccc(-c3ccc(OCCC[C@@H](C)CC)cc3)cc2)cc1.
What is the InChIKey of (4-dec-9-enoxyphenyl) 4-[4-[(4S)-4-methylhexoxy]phenyl]benzoate?
The InChIKey is OAZBBHHVMPCYLI-LJAQVGFWSA-N. The full InChI is InChI=1S/C36H46O4/c1-4-6-7-8-9-10-11-12-27-38-34-23-25-35(26-24-34)40-36(37)32-17-15-30(16-18-32)31-19-21-33(22-20-31)39-28-13-14-29(3)5-2/h4,15-26,29H,1,5-14,27-28H2,2-3H3/t29-/m0/s1.
What are the key properties of (4-dec-9-enoxyphenyl) 4-[4-[(4S)-4-methylhexoxy]phenyl]benzoate?
(4-dec-9-enoxyphenyl) 4-[4-[(4S)-4-methylhexoxy]phenyl]benzoate has a molecular weight of 542.76 g/mol, XLogP of 10.07, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-dec-9-enoxyphenyl) 4-[4-[(4S)-4-methylhexoxy]phenyl]benzoate is sourced from PubChem (CID 54140837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).