propan-2-yl 3-propoxybenzoate

C13H18O3 — CID 60979538

IUPACpropan-2-yl 3-propoxybenzoate
SMILESCCCOc1cccc(C(=O)OC(C)C)c1
InChIInChI=1S/C13H18O3/c1-4-8-15-12-7-5-6-11(9-12)13(14)16-10(2)3/h5-7,9-10H,4,8H2,1-3H3
InChIKeyDSCLFGSNVPJLFN-UHFFFAOYSA-N
MW222.28 g/mol
LogP3.04
Rot. Bonds5

About propan-2-yl 3-propoxybenzoate

propan-2-yl 3-propoxybenzoate (PubChem CID 60979538) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is propan-2-yl 3-propoxybenzoate.

Molecular Properties

Compound Namepropan-2-yl 3-propoxybenzoate
PubChem CID60979538
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namepropan-2-yl 3-propoxybenzoate
SMILESCCCOc1cccc(C(=O)OC(C)C)c1
InChIInChI=1S/C13H18O3/c1-4-8-15-12-7-5-6-11(9-12)13(14)16-10(2)3/h5-7,9-10H,4,8H2,1-3H3
InChIKeyDSCLFGSNVPJLFN-UHFFFAOYSA-N
XLogP3.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

acetyl 3-propoxybenzoate
CID 54339605
2-propan-2-yloxy-1-(3-propoxyphenyl)ethanone
CID 115785301
2-methyl-1-(3-propoxyphenyl)butan-1-one
CID 115788060
propan-2-yl 3,4-dipropoxybenzoate
CID 82550237
3-propoxybenzamide
CID 22311435
N-(3-oxobutan-2-yl)-3-propoxybenzamide
CID 64996689
N,N-dimethyl-3-propoxybenzamide
CID 28639811
3-ethoxy-N-(3-propoxyphenyl)benzamide
CID 17096771
2-(diethylamino)ethyl 3-propoxybenzoate
CID 175666282
N-propan-2-yl-3-[(3-propoxybenzoyl)amino]benzamide
CID 17197490
3-propoxy-N-[2-[(3-propoxybenzoyl)amino]ethyl]benzamide
CID 4960567
butan-2-yl 3-propan-2-yloxybenzoate
CID 82186277

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-propoxybenzoate?
The IUPAC name of propan-2-yl 3-propoxybenzoate (CID 60979538) is propan-2-yl 3-propoxybenzoate.
What is the SMILES notation for propan-2-yl 3-propoxybenzoate?
The canonical SMILES for propan-2-yl 3-propoxybenzoate is CCCOc1cccc(C(=O)OC(C)C)c1.
What is the InChIKey of propan-2-yl 3-propoxybenzoate?
The InChIKey is DSCLFGSNVPJLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-8-15-12-7-5-6-11(9-12)13(14)16-10(2)3/h5-7,9-10H,4,8H2,1-3H3.
What are the key properties of propan-2-yl 3-propoxybenzoate?
propan-2-yl 3-propoxybenzoate has a molecular weight of 222.28 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-propoxybenzoate is sourced from PubChem (CID 60979538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).