benzyl 6-[3-(4,4-dimethyl-6-oxo-6-phenylmethoxyhexyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoate

C33H48O4S2 — CID 20633601

IUPACbenzyl 6-[3-(4,4-dimethyl-6-oxo-6-phenylmethoxyhexyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoate
SMILESCC(C)(CCCSCCCSCCCC(C)(C)CC(=O)OCc1ccccc1)CC(=O)OCc1ccccc1
InChIInChI=1S/C33H48O4S2/c1-32(2,24-30(34)36-26-28-14-7-5-8-15-28)18-11-20-38-22-13-23-39-21-12-19-33(3,4)25-31(35)37-27-29-16-9-6-10-17-29/h5-10,14-17H,11-13,18-27H2,1-4H3
InChIKeyKYQNAGRLHHTBEQ-UHFFFAOYSA-N
MW572.88 g/mol
LogP8.72
Rot. Bonds20

About benzyl 6-[3-(4,4-dimethyl-6-oxo-6-phenylmethoxyhexyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoate

benzyl 6-[3-(4,4-dimethyl-6-oxo-6-phenylmethoxyhexyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoate (PubChem CID 20633601) has the molecular formula C33H48O4S2 and a molecular weight of 572.88 g/mol. Its IUPAC name is benzyl 6-[3-(4,4-dimethyl-6-oxo-6-phenylmethoxyhexyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoate.

Molecular Properties

Compound Namebenzyl 6-[3-(4,4-dimethyl-6-oxo-6-phenylmethoxyhexyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoate
PubChem CID20633601
Molecular FormulaC33H48O4S2
Molecular Weight572.88 g/mol
Exact Mass572.30
IUPAC Namebenzyl 6-[3-(4,4-dimethyl-6-oxo-6-phenylmethoxyhexyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoate
SMILESCC(C)(CCCSCCCSCCCC(C)(C)CC(=O)OCc1ccccc1)CC(=O)OCc1ccccc1
InChIInChI=1S/C33H48O4S2/c1-32(2,24-30(34)36-26-28-14-7-5-8-15-28)18-11-20-38-22-13-23-39-21-12-19-33(3,4)25-31(35)37-27-29-16-9-6-10-17-29/h5-10,14-17H,11-13,18-27H2,1-4H3
InChIKeyKYQNAGRLHHTBEQ-UHFFFAOYSA-N
XLogP8.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.88
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl 6-[3-(4,4-dimethyl-6-oxo-6-phenylmethoxyhexyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoate with MolForge

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Related Compounds

benzyl 3,3-dimethylhept-6-enoate
CID 158520959
benzyl 5-[2-(3,3-dimethyl-5-oxopentyl)sulfanylethylsulfinyl]-3,3-dimethylpentanoate
CID 142135612
benzyl 4-amino-3,3-dimethyl-4-oxobutanoate
CID 160826290
benzyl 3,3,4-trimethylpentanoate
CID 162413973
benzyl 3,3-dimethoxybutanoate
CID 134185532
6-[3-(4,4-dimethyl-5-oxo-5-phenoxypentyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoic acid
CID 141186602
benzyl 3,3-dimethylpent-4-enoate
CID 13236797
benzyl 2-methylsulfanylacetate
CID 89146896
ethyl 2-(2-oxo-2-phenylmethoxyethyl)sulfanylacetate
CID 4101849
3-benzyl-8-(7-carboxy-6,6-dimethylheptyl)sulfanyl-3-methyloctanoic acid
CID 142135459
(2R)-2-amino-2-benzyl-4-oxo-4-phenylmethoxybutanoic acid
CID 91872641
benzyl (4E)-4-amino-4-hydroxyimino-3,3-dimethylbutanoate
CID 123384923

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[3-(4,4-dimethyl-6-oxo-6-phenylmethoxyhexyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoate?
The IUPAC name of benzyl 6-[3-(4,4-dimethyl-6-oxo-6-phenylmethoxyhexyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoate (CID 20633601) is benzyl 6-[3-(4,4-dimethyl-6-oxo-6-phenylmethoxyhexyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoate.
What is the SMILES notation for benzyl 6-[3-(4,4-dimethyl-6-oxo-6-phenylmethoxyhexyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoate?
The canonical SMILES for benzyl 6-[3-(4,4-dimethyl-6-oxo-6-phenylmethoxyhexyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoate is CC(C)(CCCSCCCSCCCC(C)(C)CC(=O)OCc1ccccc1)CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 6-[3-(4,4-dimethyl-6-oxo-6-phenylmethoxyhexyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoate?
The InChIKey is KYQNAGRLHHTBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48O4S2/c1-32(2,24-30(34)36-26-28-14-7-5-8-15-28)18-11-20-38-22-13-23-39-21-12-19-33(3,4)25-31(35)37-27-29-16-9-6-10-17-29/h5-10,14-17H,11-13,18-27H2,1-4H3.
What are the key properties of benzyl 6-[3-(4,4-dimethyl-6-oxo-6-phenylmethoxyhexyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoate?
benzyl 6-[3-(4,4-dimethyl-6-oxo-6-phenylmethoxyhexyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoate has a molecular weight of 572.88 g/mol, XLogP of 8.72, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[3-(4,4-dimethyl-6-oxo-6-phenylmethoxyhexyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoate is sourced from PubChem (CID 20633601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).