benzyl 6-propan-2-yloxane-2-carboxylate

C16H22O3 — CID 134164699

IUPACbenzyl 6-propan-2-yloxane-2-carboxylate
SMILESCC(C)C1CCCC(C(=O)OCc2ccccc2)O1
InChIInChI=1S/C16H22O3/c1-12(2)14-9-6-10-15(19-14)16(17)18-11-13-7-4-3-5-8-13/h3-5,7-8,12,14-15H,6,9-11H2,1-2H3
InChIKeyMEXVWFOLPJFHPI-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.32
Rot. Bonds4

About benzyl 6-propan-2-yloxane-2-carboxylate

benzyl 6-propan-2-yloxane-2-carboxylate (PubChem CID 134164699) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is benzyl 6-propan-2-yloxane-2-carboxylate.

Molecular Properties

Compound Namebenzyl 6-propan-2-yloxane-2-carboxylate
PubChem CID134164699
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Namebenzyl 6-propan-2-yloxane-2-carboxylate
SMILESCC(C)C1CCCC(C(=O)OCc2ccccc2)O1
InChIInChI=1S/C16H22O3/c1-12(2)14-9-6-10-15(19-14)16(17)18-11-13-7-4-3-5-8-13/h3-5,7-8,12,14-15H,6,9-11H2,1-2H3
InChIKeyMEXVWFOLPJFHPI-UHFFFAOYSA-N
XLogP3.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl dioxepane-3-carboxylate
CID 174990901
1-O-benzyl 2-O-(3-hydroxybutan-2-yl) cyclohexane-1,2-dicarboxylate
CID 129196193
benzyl 5-propan-2-yloxyoxane-2-carboxylate
CID 121379741
benzyl bicyclo[3.2.1]octane-8-carboxylate
CID 154453040
benzyl (5S)-3-methyl-2-oxo-1,3-oxazolidine-5-carboxylate
CID 14443169
benzyl (2S)-2-cyclopropylpropanoate
CID 59779045
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
benzyl 2-(9-azabicyclo[3.3.1]nonan-9-yl)propanoate
CID 174258999
cis-benzyl (1S,2R)-2-aminocyclopentane-1-carboxylate;hydrochloride
CID 163396077
trans-(1S,3S)-3-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 68554309
benzyl 2-oxo-1,3-dioxane-4-carboxylate
CID 140663600

Frequently Asked Questions

What is the IUPAC name of benzyl 6-propan-2-yloxane-2-carboxylate?
The IUPAC name of benzyl 6-propan-2-yloxane-2-carboxylate (CID 134164699) is benzyl 6-propan-2-yloxane-2-carboxylate.
What is the SMILES notation for benzyl 6-propan-2-yloxane-2-carboxylate?
The canonical SMILES for benzyl 6-propan-2-yloxane-2-carboxylate is CC(C)C1CCCC(C(=O)OCc2ccccc2)O1.
What is the InChIKey of benzyl 6-propan-2-yloxane-2-carboxylate?
The InChIKey is MEXVWFOLPJFHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-12(2)14-9-6-10-15(19-14)16(17)18-11-13-7-4-3-5-8-13/h3-5,7-8,12,14-15H,6,9-11H2,1-2H3.
What are the key properties of benzyl 6-propan-2-yloxane-2-carboxylate?
benzyl 6-propan-2-yloxane-2-carboxylate has a molecular weight of 262.35 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-propan-2-yloxane-2-carboxylate is sourced from PubChem (CID 134164699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).