ethyl 8-acetyl-8-(2-methylphenyl)-12-phenylmethoxyheptadecanoate

C35H52O4 — CID 21397387

IUPACethyl 8-acetyl-8-(2-methylphenyl)-12-phenylmethoxyheptadecanoate
SMILESCCCCCC(CCCC(CCCCCCC(=O)OCC)(C(C)=O)c1ccccc1C)OCc1ccccc1
InChIInChI=1S/C35H52O4/c1-5-7-11-22-32(39-28-31-20-12-10-13-21-31)23-18-27-35(30(4)36,33-24-16-15-19-29(33)3)26-17-9-8-14-25-34(37)38-6-2/h10,12-13,15-16,19-21,24,32H,5-9,11,14,17-18,22-23,25-28H2,1-4H3
InChIKeyWHQYZYZHJJRKAP-UHFFFAOYSA-N
MW536.80 g/mol
LogP9.06
Rot. Bonds21

About ethyl 8-acetyl-8-(2-methylphenyl)-12-phenylmethoxyheptadecanoate

ethyl 8-acetyl-8-(2-methylphenyl)-12-phenylmethoxyheptadecanoate (PubChem CID 21397387) has the molecular formula C35H52O4 and a molecular weight of 536.80 g/mol. Its IUPAC name is ethyl 8-acetyl-8-(2-methylphenyl)-12-phenylmethoxyheptadecanoate.

Molecular Properties

Compound Nameethyl 8-acetyl-8-(2-methylphenyl)-12-phenylmethoxyheptadecanoate
PubChem CID21397387
Molecular FormulaC35H52O4
Molecular Weight536.80 g/mol
Exact Mass536.39
IUPAC Nameethyl 8-acetyl-8-(2-methylphenyl)-12-phenylmethoxyheptadecanoate
SMILESCCCCCC(CCCC(CCCCCCC(=O)OCC)(C(C)=O)c1ccccc1C)OCc1ccccc1
InChIInChI=1S/C35H52O4/c1-5-7-11-22-32(39-28-31-20-12-10-13-21-31)23-18-27-35(30(4)36,33-24-16-15-19-29(33)3)26-17-9-8-14-25-34(37)38-6-2/h10,12-13,15-16,19-21,24,32H,5-9,11,14,17-18,22-23,25-28H2,1-4H3
InChIKeyWHQYZYZHJJRKAP-UHFFFAOYSA-N
XLogP9.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.80
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-acetyl-8-phenyl-12-phenylmethoxyheptadecanoic acid
CID 21397410
benzyl 12-methoxyoctadecanoate
CID 174381311
benzyl 12-hexanoyloxyoctadecanoate
CID 171545043
11-acetyloxy-6-phenylmethoxyoctadecanoic acid
CID 101300775
10-hydroxy-6-phenylmethoxyoctadecanoic acid
CID 101300161
9-hydroxy-4-phenylmethoxyoctadecanoic acid
CID 101300091
benzyl heptadecanoate
CID 522569
diethyl 3-phenylmethoxypentanedioate
CID 73212048
2-hydroxy-12-phenylmethoxyoctadecanoic acid
CID 101300349
2-hydroxy-13-phenylmethoxyoctadecanoic acid
CID 101300383
12-acetyloxy-5-phenylmethoxyoctadecanoic acid
CID 101300743
barium(2+);bis(11-hydroxy-8-phenylmethoxyoctadecanoate)
CID 101300230

Frequently Asked Questions

What is the IUPAC name of ethyl 8-acetyl-8-(2-methylphenyl)-12-phenylmethoxyheptadecanoate?
The IUPAC name of ethyl 8-acetyl-8-(2-methylphenyl)-12-phenylmethoxyheptadecanoate (CID 21397387) is ethyl 8-acetyl-8-(2-methylphenyl)-12-phenylmethoxyheptadecanoate.
What is the SMILES notation for ethyl 8-acetyl-8-(2-methylphenyl)-12-phenylmethoxyheptadecanoate?
The canonical SMILES for ethyl 8-acetyl-8-(2-methylphenyl)-12-phenylmethoxyheptadecanoate is CCCCCC(CCCC(CCCCCCC(=O)OCC)(C(C)=O)c1ccccc1C)OCc1ccccc1.
What is the InChIKey of ethyl 8-acetyl-8-(2-methylphenyl)-12-phenylmethoxyheptadecanoate?
The InChIKey is WHQYZYZHJJRKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52O4/c1-5-7-11-22-32(39-28-31-20-12-10-13-21-31)23-18-27-35(30(4)36,33-24-16-15-19-29(33)3)26-17-9-8-14-25-34(37)38-6-2/h10,12-13,15-16,19-21,24,32H,5-9,11,14,17-18,22-23,25-28H2,1-4H3.
What are the key properties of ethyl 8-acetyl-8-(2-methylphenyl)-12-phenylmethoxyheptadecanoate?
ethyl 8-acetyl-8-(2-methylphenyl)-12-phenylmethoxyheptadecanoate has a molecular weight of 536.80 g/mol, XLogP of 9.06, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-acetyl-8-(2-methylphenyl)-12-phenylmethoxyheptadecanoate is sourced from PubChem (CID 21397387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).