benzyl 2-benzyl-5-phenylmethoxyhexanoate

C27H30O3 — CID 176961761

IUPACbenzyl 2-benzyl-5-phenylmethoxyhexanoate
SMILESCC(CCC(Cc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C27H30O3/c1-22(29-20-24-13-7-3-8-14-24)17-18-26(19-23-11-5-2-6-12-23)27(28)30-21-25-15-9-4-10-16-25/h2-16,22,26H,17-21H2,1H3
InChIKeyCJPULHFNQRSERZ-UHFFFAOYSA-N
MW402.53 g/mol
LogP5.97
Rot. Bonds11

About benzyl 2-benzyl-5-phenylmethoxyhexanoate

benzyl 2-benzyl-5-phenylmethoxyhexanoate (PubChem CID 176961761) has the molecular formula C27H30O3 and a molecular weight of 402.53 g/mol. Its IUPAC name is benzyl 2-benzyl-5-phenylmethoxyhexanoate.

Molecular Properties

Compound Namebenzyl 2-benzyl-5-phenylmethoxyhexanoate
PubChem CID176961761
Molecular FormulaC27H30O3
Molecular Weight402.53 g/mol
Exact Mass402.22
IUPAC Namebenzyl 2-benzyl-5-phenylmethoxyhexanoate
SMILESCC(CCC(Cc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C27H30O3/c1-22(29-20-24-13-7-3-8-14-24)17-18-26(19-23-11-5-2-6-12-23)27(28)30-21-25-15-9-4-10-16-25/h2-16,22,26H,17-21H2,1H3
InChIKeyCJPULHFNQRSERZ-UHFFFAOYSA-N
XLogP5.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,5R)-5-phenylmethoxyhexan-2-ol
CID 13411955
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl 3-hydroxy-2-methyl-3-phenylmethoxypropanoate
CID 167055654
benzyl 2-butylhexanoate
CID 175287311
benzyl (2R,3S)-2-amino-3-phenylmethoxybutanoate
CID 7019780
benzyl (2R)-2-benzyl-5-tert-butylsulfanyl-4-oxopentanoate
CID 15018115
(4S)-4-phenylmethoxypentan-2-one
CID 13214355
benzyl 4-amino-3-benzyl-2-methyl-4-oxobutanoate
CID 90829390
(4S)-1-bromo-4-phenylmethoxypentan-2-one
CID 86658652
benzyl (2R)-2-benzyl-5-tert-butylsulfinyl-4-oxopentanoate
CID 15018116
(3R)-3-phenylmethoxybutanoyl chloride
CID 13496815
benzyl 3-amino-3,3-dihydroxy-2-methylpropanoate
CID 126485622

Frequently Asked Questions

What is the IUPAC name of benzyl 2-benzyl-5-phenylmethoxyhexanoate?
The IUPAC name of benzyl 2-benzyl-5-phenylmethoxyhexanoate (CID 176961761) is benzyl 2-benzyl-5-phenylmethoxyhexanoate.
What is the SMILES notation for benzyl 2-benzyl-5-phenylmethoxyhexanoate?
The canonical SMILES for benzyl 2-benzyl-5-phenylmethoxyhexanoate is CC(CCC(Cc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl 2-benzyl-5-phenylmethoxyhexanoate?
The InChIKey is CJPULHFNQRSERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O3/c1-22(29-20-24-13-7-3-8-14-24)17-18-26(19-23-11-5-2-6-12-23)27(28)30-21-25-15-9-4-10-16-25/h2-16,22,26H,17-21H2,1H3.
What are the key properties of benzyl 2-benzyl-5-phenylmethoxyhexanoate?
benzyl 2-benzyl-5-phenylmethoxyhexanoate has a molecular weight of 402.53 g/mol, XLogP of 5.97, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-benzyl-5-phenylmethoxyhexanoate is sourced from PubChem (CID 176961761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).