[3-methyl-4-[(2S)-2-methylbutanoyl]phenyl] 4-(4-oct-7-enoxyphenyl)benzoate

C33H38O4 — CID 101216816

IUPAC[3-methyl-4-[(2S)-2-methylbutanoyl]phenyl] 4-(4-oct-7-enoxyphenyl)benzoate
SMILESC=CCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)[C@@H](C)CC)c(C)c3)cc2)cc1
InChIInChI=1S/C33H38O4/c1-5-7-8-9-10-11-22-36-29-18-16-27(17-19-29)26-12-14-28(15-13-26)33(35)37-30-20-21-31(25(4)23-30)32(34)24(3)6-2/h5,12-21,23-24H,1,6-11,22H2,2-4H3/t24-/m0/s1
InChIKeyMIDVMLNBEIQALF-DEOSSOPVSA-N
MW498.66 g/mol
LogP8.63
Rot. Bonds14

About [3-methyl-4-[(2S)-2-methylbutanoyl]phenyl] 4-(4-oct-7-enoxyphenyl)benzoate

[3-methyl-4-[(2S)-2-methylbutanoyl]phenyl] 4-(4-oct-7-enoxyphenyl)benzoate (PubChem CID 101216816) has the molecular formula C33H38O4 and a molecular weight of 498.66 g/mol. Its IUPAC name is [3-methyl-4-[(2S)-2-methylbutanoyl]phenyl] 4-(4-oct-7-enoxyphenyl)benzoate.

Molecular Properties

Compound Name[3-methyl-4-[(2S)-2-methylbutanoyl]phenyl] 4-(4-oct-7-enoxyphenyl)benzoate
PubChem CID101216816
Molecular FormulaC33H38O4
Molecular Weight498.66 g/mol
Exact Mass498.28
IUPAC Name[3-methyl-4-[(2S)-2-methylbutanoyl]phenyl] 4-(4-oct-7-enoxyphenyl)benzoate
SMILESC=CCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)[C@@H](C)CC)c(C)c3)cc2)cc1
InChIInChI=1S/C33H38O4/c1-5-7-8-9-10-11-22-36-29-18-16-27(17-19-29)26-12-14-28(15-13-26)33(35)37-30-20-21-31(25(4)23-30)32(34)24(3)6-2/h5,12-21,23-24H,1,6-11,22H2,2-4H3/t24-/m0/s1
InChIKeyMIDVMLNBEIQALF-DEOSSOPVSA-N
XLogP8.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.66
LogP ≤ 58.63
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-(2-methylbutoxy)phenyl]phenyl] 4-dec-9-enoxybenzoate
CID 67948265
(4-non-8-enoxyphenyl) 4-[4-(2-methylbutoxy)phenyl]benzoate
CID 67948267
[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-[4-[(2S)-2-methylbutoxy]phenyl]phenyl] 4-hex-5-enoxybenzoate
CID 175207098
[3-[4-(4-undec-10-enoxyphenyl)benzoyl]oxyphenyl] 4-(4-undec-10-enoxyphenyl)benzoate
CID 101351833
[3-[4-(4-dec-9-enoxyphenyl)benzoyl]oxyphenyl] 4-(4-dec-9-enoxyphenyl)benzoate
CID 101351837
[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-oct-7-enoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
CID 67948737
[4-[(4S)-4-methylhexoxy]phenyl] 4-oct-7-enoxybenzoate
CID 54023445

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[(2S)-2-methylbutanoyl]phenyl] 4-(4-oct-7-enoxyphenyl)benzoate?
The IUPAC name of [3-methyl-4-[(2S)-2-methylbutanoyl]phenyl] 4-(4-oct-7-enoxyphenyl)benzoate (CID 101216816) is [3-methyl-4-[(2S)-2-methylbutanoyl]phenyl] 4-(4-oct-7-enoxyphenyl)benzoate.
What is the SMILES notation for [3-methyl-4-[(2S)-2-methylbutanoyl]phenyl] 4-(4-oct-7-enoxyphenyl)benzoate?
The canonical SMILES for [3-methyl-4-[(2S)-2-methylbutanoyl]phenyl] 4-(4-oct-7-enoxyphenyl)benzoate is C=CCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)[C@@H](C)CC)c(C)c3)cc2)cc1.
What is the InChIKey of [3-methyl-4-[(2S)-2-methylbutanoyl]phenyl] 4-(4-oct-7-enoxyphenyl)benzoate?
The InChIKey is MIDVMLNBEIQALF-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H38O4/c1-5-7-8-9-10-11-22-36-29-18-16-27(17-19-29)26-12-14-28(15-13-26)33(35)37-30-20-21-31(25(4)23-30)32(34)24(3)6-2/h5,12-21,23-24H,1,6-11,22H2,2-4H3/t24-/m0/s1.
What are the key properties of [3-methyl-4-[(2S)-2-methylbutanoyl]phenyl] 4-(4-oct-7-enoxyphenyl)benzoate?
[3-methyl-4-[(2S)-2-methylbutanoyl]phenyl] 4-(4-oct-7-enoxyphenyl)benzoate has a molecular weight of 498.66 g/mol, XLogP of 8.63, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[(2S)-2-methylbutanoyl]phenyl] 4-(4-oct-7-enoxyphenyl)benzoate is sourced from PubChem (CID 101216816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).