2-O-benzyl 1-O-[2-[2-(3,3-dimethylcyclohexyl)propanoyloxy]ethyl] oxalate

C22H30O6 — CID 155238016

IUPAC2-O-benzyl 1-O-[2-[2-(3,3-dimethylcyclohexyl)propanoyloxy]ethyl] oxalate
SMILESCC(C(=O)OCCOC(=O)C(=O)OCc1ccccc1)C1CCCC(C)(C)C1
InChIInChI=1S/C22H30O6/c1-16(18-10-7-11-22(2,3)14-18)19(23)26-12-13-27-20(24)21(25)28-15-17-8-5-4-6-9-17/h4-6,8-9,16,18H,7,10-15H2,1-3H3
InChIKeyWZXKBZVZPDCBAE-UHFFFAOYSA-N
MW390.48 g/mol
LogP3.67
Rot. Bonds7

About 2-O-benzyl 1-O-[2-[2-(3,3-dimethylcyclohexyl)propanoyloxy]ethyl] oxalate

2-O-benzyl 1-O-[2-[2-(3,3-dimethylcyclohexyl)propanoyloxy]ethyl] oxalate (PubChem CID 155238016) has the molecular formula C22H30O6 and a molecular weight of 390.48 g/mol. Its IUPAC name is 2-O-benzyl 1-O-[2-[2-(3,3-dimethylcyclohexyl)propanoyloxy]ethyl] oxalate.

Molecular Properties

Compound Name2-O-benzyl 1-O-[2-[2-(3,3-dimethylcyclohexyl)propanoyloxy]ethyl] oxalate
PubChem CID155238016
Molecular FormulaC22H30O6
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Name2-O-benzyl 1-O-[2-[2-(3,3-dimethylcyclohexyl)propanoyloxy]ethyl] oxalate
SMILESCC(C(=O)OCCOC(=O)C(=O)OCc1ccccc1)C1CCCC(C)(C)C1
InChIInChI=1S/C22H30O6/c1-16(18-10-7-11-22(2,3)14-18)19(23)26-12-13-27-20(24)21(25)28-15-17-8-5-4-6-9-17/h4-6,8-9,16,18H,7,10-15H2,1-3H3
InChIKeyWZXKBZVZPDCBAE-UHFFFAOYSA-N
XLogP3.67
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-O-benzyl 1-O-[2-[2-(3,3-dimethylcyclohexyl)propanoyloxy]ethyl] oxalate with MolForge

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Related Compounds

benzyl (2S)-2-cyclopropylpropanoate
CID 59779045
benzyl 3-[(3,3-dimethylcyclopentyl)amino]-2-methylpropanoate
CID 106484199
1-(phenylmethoxycarbonylaminomethyl)-3-propan-2-ylcyclohexane-1-carboxylic acid
CID 165470610
benzyl (3S)-3-amino-4-cyclohexyl-2-oxobutanoate
CID 175973508
benzyl 2-(cyclopentylamino)propanoate
CID 123711216
benzyl N-[(1S)-1-cyclopentyl-2-oxopropyl]-N-methylcarbamate
CID 167560867
benzyl (2S)-3-cyclopropyl-2-methylpropanoate
CID 126562545
benzyl 1-[(1S)-1-hydroxyethyl]cyclopropane-1-carboxylate
CID 171991539
ethyl 2-amino-2-(3,3-dimethylcyclohexyl)acetate
CID 142620521
[(3S)-3-methyl-3-(phenylmethoxycarbonylamino)cyclohexyl]carbamic acid
CID 122514592
(2S)-2-amino-N-[(1R)-1-cyclohexylethyl]-4-phenylbutanamide
CID 104984652
2-amino-N-(1-cyclohexylethyl)-4-phenylbutanamide
CID 114928101

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-[2-[2-(3,3-dimethylcyclohexyl)propanoyloxy]ethyl] oxalate?
The IUPAC name of 2-O-benzyl 1-O-[2-[2-(3,3-dimethylcyclohexyl)propanoyloxy]ethyl] oxalate (CID 155238016) is 2-O-benzyl 1-O-[2-[2-(3,3-dimethylcyclohexyl)propanoyloxy]ethyl] oxalate.
What is the SMILES notation for 2-O-benzyl 1-O-[2-[2-(3,3-dimethylcyclohexyl)propanoyloxy]ethyl] oxalate?
The canonical SMILES for 2-O-benzyl 1-O-[2-[2-(3,3-dimethylcyclohexyl)propanoyloxy]ethyl] oxalate is CC(C(=O)OCCOC(=O)C(=O)OCc1ccccc1)C1CCCC(C)(C)C1.
What is the InChIKey of 2-O-benzyl 1-O-[2-[2-(3,3-dimethylcyclohexyl)propanoyloxy]ethyl] oxalate?
The InChIKey is WZXKBZVZPDCBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O6/c1-16(18-10-7-11-22(2,3)14-18)19(23)26-12-13-27-20(24)21(25)28-15-17-8-5-4-6-9-17/h4-6,8-9,16,18H,7,10-15H2,1-3H3.
What are the key properties of 2-O-benzyl 1-O-[2-[2-(3,3-dimethylcyclohexyl)propanoyloxy]ethyl] oxalate?
2-O-benzyl 1-O-[2-[2-(3,3-dimethylcyclohexyl)propanoyloxy]ethyl] oxalate has a molecular weight of 390.48 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-[2-[2-(3,3-dimethylcyclohexyl)propanoyloxy]ethyl] oxalate is sourced from PubChem (CID 155238016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).