benzyl 5-propan-2-yloxyoxane-2-carboxylate

C16H22O4 — CID 121379741

IUPACbenzyl 5-propan-2-yloxyoxane-2-carboxylate
SMILESCC(C)OC1CCC(C(=O)OCc2ccccc2)OC1
InChIInChI=1S/C16H22O4/c1-12(2)20-14-8-9-15(18-11-14)16(17)19-10-13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3
InChIKeyVXTQFXVJCJODHA-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.70
Rot. Bonds5

About benzyl 5-propan-2-yloxyoxane-2-carboxylate

benzyl 5-propan-2-yloxyoxane-2-carboxylate (PubChem CID 121379741) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is benzyl 5-propan-2-yloxyoxane-2-carboxylate.

Molecular Properties

Compound Namebenzyl 5-propan-2-yloxyoxane-2-carboxylate
PubChem CID121379741
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namebenzyl 5-propan-2-yloxyoxane-2-carboxylate
SMILESCC(C)OC1CCC(C(=O)OCc2ccccc2)OC1
InChIInChI=1S/C16H22O4/c1-12(2)20-14-8-9-15(18-11-14)16(17)19-10-13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3
InChIKeyVXTQFXVJCJODHA-UHFFFAOYSA-N
XLogP2.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S,4S,5S,7S)-7-butan-2-yl-4,5-bis(phenylmethoxy)oxocane-2-carboxylate
CID 163758645
benzyl 6-propan-2-yloxane-2-carboxylate
CID 134164699
benzyl (2S)-2-cyclopropylpropanoate
CID 59779045
benzyl (4R)-5-hydroxy-4-phenylmethoxyoxane-2-carboxylate
CID 66677365
benzyl 4-methoxycyclohexane-1-carboxylate
CID 118262723
benzyl 2-oxooxetane-3-carboxylate
CID 102128365
benzyl (2S)-3-cyclopropyl-2-methylpropanoate
CID 126562545
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
benzyl 3-methoxycyclopentane-1-carboxylate
CID 175265399
benzyl dioxepane-3-carboxylate
CID 174990901
benzyl (3S,5S)-5-methyloxolane-3-carboxylate
CID 102519565

Frequently Asked Questions

What is the IUPAC name of benzyl 5-propan-2-yloxyoxane-2-carboxylate?
The IUPAC name of benzyl 5-propan-2-yloxyoxane-2-carboxylate (CID 121379741) is benzyl 5-propan-2-yloxyoxane-2-carboxylate.
What is the SMILES notation for benzyl 5-propan-2-yloxyoxane-2-carboxylate?
The canonical SMILES for benzyl 5-propan-2-yloxyoxane-2-carboxylate is CC(C)OC1CCC(C(=O)OCc2ccccc2)OC1.
What is the InChIKey of benzyl 5-propan-2-yloxyoxane-2-carboxylate?
The InChIKey is VXTQFXVJCJODHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-12(2)20-14-8-9-15(18-11-14)16(17)19-10-13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3.
What are the key properties of benzyl 5-propan-2-yloxyoxane-2-carboxylate?
benzyl 5-propan-2-yloxyoxane-2-carboxylate has a molecular weight of 278.35 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-propan-2-yloxyoxane-2-carboxylate is sourced from PubChem (CID 121379741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).