propan-2-yl 3-methoxy-2-propoxybenzoate

C14H20O4 — CID 82186231

IUPACpropan-2-yl 3-methoxy-2-propoxybenzoate
SMILESCCCOc1c(OC)cccc1C(=O)OC(C)C
InChIInChI=1S/C14H20O4/c1-5-9-17-13-11(14(15)18-10(2)3)7-6-8-12(13)16-4/h6-8,10H,5,9H2,1-4H3
InChIKeyLVIRKVLUFWMOQE-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.05
Rot. Bonds6

About propan-2-yl 3-methoxy-2-propoxybenzoate

propan-2-yl 3-methoxy-2-propoxybenzoate (PubChem CID 82186231) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is propan-2-yl 3-methoxy-2-propoxybenzoate.

Molecular Properties

Compound Namepropan-2-yl 3-methoxy-2-propoxybenzoate
PubChem CID82186231
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namepropan-2-yl 3-methoxy-2-propoxybenzoate
SMILESCCCOc1c(OC)cccc1C(=O)OC(C)C
InChIInChI=1S/C14H20O4/c1-5-9-17-13-11(14(15)18-10(2)3)7-6-8-12(13)16-4/h6-8,10H,5,9H2,1-4H3
InChIKeyLVIRKVLUFWMOQE-UHFFFAOYSA-N
XLogP3.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-ethoxy-3-methoxybenzoate
CID 45094190
ethyl 2-ethoxy-3-methoxybenzoate
CID 82186199
2-bromo-1-(2-ethoxy-3-methoxyphenyl)propan-1-one
CID 134618688
hexyl 2-ethoxy-3-methoxybenzoate
CID 82186457
(2S)-2-amino-2-(3-methoxy-2-propoxyphenyl)acetic acid
CID 7139541
propan-2-yl 2,3-dimethoxybenzenecarboperoxoate
CID 173267428
(3R)-3-amino-3-(3-methoxy-2-propoxyphenyl)propanoic acid
CID 9152418
propan-2-yl 5-methoxyquinoline-8-carboxylate
CID 67977903
3-methoxy-2-[2-(3-methylbutoxy)ethoxy]benzoic acid
CID 61483895
3-methoxy-2-(2-propylsulfonylethoxy)benzoic acid
CID 106721769
2-ethoxy-3-methoxybenzoyl chloride
CID 21314777
methyl 2,3-bis(2-methoxyethoxy)benzoate
CID 66888836

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-methoxy-2-propoxybenzoate?
The IUPAC name of propan-2-yl 3-methoxy-2-propoxybenzoate (CID 82186231) is propan-2-yl 3-methoxy-2-propoxybenzoate.
What is the SMILES notation for propan-2-yl 3-methoxy-2-propoxybenzoate?
The canonical SMILES for propan-2-yl 3-methoxy-2-propoxybenzoate is CCCOc1c(OC)cccc1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 3-methoxy-2-propoxybenzoate?
The InChIKey is LVIRKVLUFWMOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-5-9-17-13-11(14(15)18-10(2)3)7-6-8-12(13)16-4/h6-8,10H,5,9H2,1-4H3.
What are the key properties of propan-2-yl 3-methoxy-2-propoxybenzoate?
propan-2-yl 3-methoxy-2-propoxybenzoate has a molecular weight of 252.31 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-methoxy-2-propoxybenzoate is sourced from PubChem (CID 82186231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).