(4-decoxyphenyl) 4-[2-[(2S)-2-methylbutoxy]ethyl]benzoate

C30H44O4 — CID 14793865

IUPAC(4-decoxyphenyl) 4-[2-[(2S)-2-methylbutoxy]ethyl]benzoate
SMILESCCCCCCCCCCOc1ccc(OC(=O)c2ccc(CCOC[C@@H](C)CC)cc2)cc1
InChIInChI=1S/C30H44O4/c1-4-6-7-8-9-10-11-12-22-33-28-17-19-29(20-18-28)34-30(31)27-15-13-26(14-16-27)21-23-32-24-25(3)5-2/h13-20,25H,4-12,21-24H2,1-3H3/t25-/m0/s1
InChIKeyLWSCGGRWMLHLRK-VWLOTQADSA-N
MW468.68 g/mol
LogP8.03
Rot. Bonds18

About (4-decoxyphenyl) 4-[2-[(2S)-2-methylbutoxy]ethyl]benzoate

(4-decoxyphenyl) 4-[2-[(2S)-2-methylbutoxy]ethyl]benzoate (PubChem CID 14793865) has the molecular formula C30H44O4 and a molecular weight of 468.68 g/mol. Its IUPAC name is (4-decoxyphenyl) 4-[2-[(2S)-2-methylbutoxy]ethyl]benzoate.

Molecular Properties

Compound Name(4-decoxyphenyl) 4-[2-[(2S)-2-methylbutoxy]ethyl]benzoate
PubChem CID14793865
Molecular FormulaC30H44O4
Molecular Weight468.68 g/mol
Exact Mass468.32
IUPAC Name(4-decoxyphenyl) 4-[2-[(2S)-2-methylbutoxy]ethyl]benzoate
SMILESCCCCCCCCCCOc1ccc(OC(=O)c2ccc(CCOC[C@@H](C)CC)cc2)cc1
InChIInChI=1S/C30H44O4/c1-4-6-7-8-9-10-11-12-22-33-28-17-19-29(20-18-28)34-30(31)27-15-13-26(14-16-27)21-23-32-24-25(3)5-2/h13-20,25H,4-12,21-24H2,1-3H3/t25-/m0/s1
InChIKeyLWSCGGRWMLHLRK-VWLOTQADSA-N
XLogP8.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-decoxyphenyl) 4-(2-pentoxyethyl)benzoate
CID 67807644
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502
(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041
[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate
CID 54172347
[4-[3-(2-methylbutoxy)-3-oxopropyl]phenyl] 4-(4-decoxyphenyl)benzoate
CID 70427307
(4-heptoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
CID 619719
(4-pentoxyphenyl) 4-hexylbenzoate;(4-pentylphenyl) 4-methylbenzoate;(4-pentylphenyl) 4-pentylbenzoate
CID 162088804
2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
(4-ethylphenyl) 4-hexoxybenzoate
CID 23011413
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431

Frequently Asked Questions

What is the IUPAC name of (4-decoxyphenyl) 4-[2-[(2S)-2-methylbutoxy]ethyl]benzoate?
The IUPAC name of (4-decoxyphenyl) 4-[2-[(2S)-2-methylbutoxy]ethyl]benzoate (CID 14793865) is (4-decoxyphenyl) 4-[2-[(2S)-2-methylbutoxy]ethyl]benzoate.
What is the SMILES notation for (4-decoxyphenyl) 4-[2-[(2S)-2-methylbutoxy]ethyl]benzoate?
The canonical SMILES for (4-decoxyphenyl) 4-[2-[(2S)-2-methylbutoxy]ethyl]benzoate is CCCCCCCCCCOc1ccc(OC(=O)c2ccc(CCOC[C@@H](C)CC)cc2)cc1.
What is the InChIKey of (4-decoxyphenyl) 4-[2-[(2S)-2-methylbutoxy]ethyl]benzoate?
The InChIKey is LWSCGGRWMLHLRK-VWLOTQADSA-N. The full InChI is InChI=1S/C30H44O4/c1-4-6-7-8-9-10-11-12-22-33-28-17-19-29(20-18-28)34-30(31)27-15-13-26(14-16-27)21-23-32-24-25(3)5-2/h13-20,25H,4-12,21-24H2,1-3H3/t25-/m0/s1.
What are the key properties of (4-decoxyphenyl) 4-[2-[(2S)-2-methylbutoxy]ethyl]benzoate?
(4-decoxyphenyl) 4-[2-[(2S)-2-methylbutoxy]ethyl]benzoate has a molecular weight of 468.68 g/mol, XLogP of 8.03, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-decoxyphenyl) 4-[2-[(2S)-2-methylbutoxy]ethyl]benzoate is sourced from PubChem (CID 14793865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).