2,6-dicyclopropylbenzoate

C13H13O2- — CID 140784122

IUPAC2,6-dicyclopropylbenzoate
SMILESO=C([O-])c1c(C2CC2)cccc1C1CC1
InChIInChI=1S/C13H14O2/c14-13(15)12-10(8-4-5-8)2-1-3-11(12)9-6-7-9/h1-3,8-9H,4-7H2,(H,14,15)/p-1
InChIKeyCTABXKXMRCYZIK-UHFFFAOYSA-M
MW201.25 g/mol
LogP1.80
Rot. Bonds3

About 2,6-dicyclopropylbenzoate

2,6-dicyclopropylbenzoate (PubChem CID 140784122) has the molecular formula C13H13O2- and a molecular weight of 201.25 g/mol. Its IUPAC name is 2,6-dicyclopropylbenzoate.

Molecular Properties

Compound Name2,6-dicyclopropylbenzoate
PubChem CID140784122
Molecular FormulaC13H13O2-
Molecular Weight201.25 g/mol
Exact Mass201.09
IUPAC Name2,6-dicyclopropylbenzoate
SMILESO=C([O-])c1c(C2CC2)cccc1C1CC1
InChIInChI=1S/C13H14O2/c14-13(15)12-10(8-4-5-8)2-1-3-11(12)9-6-7-9/h1-3,8-9H,4-7H2,(H,14,15)/p-1
InChIKeyCTABXKXMRCYZIK-UHFFFAOYSA-M
XLogP1.80
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tricyclo[6.2.2.02,7]dodeca-2,4,6-triene
CID 582301
2-chloro-6-cyclopentylbenzoic acid
CID 90041585
2-chloro-6-cyclopentylbenzoyl chloride
CID 90041864
2,6-di(cyclobutyl)phenol
CID 57426118
3-cyclopropyl-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 157394257
potassium 2-cyclohexyl-9H-xanthene-1-carboxylate
CID 70391550
3-cyclopentylphthalic acid;phthalic acid
CID 70581040
2-cyclopentyl-6-methylbenzoyl chloride
CID 144574773
4-cyclopropylisoindole-1,3-dione
CID 54298107
2,6-dicyclopropylaniline
CID 129249080
2-cyclopropylbenzoyl chloride
CID 118024624
methyl 2-cyclobutyl-6-methylbenzoate
CID 144575018

Frequently Asked Questions

What is the IUPAC name of 2,6-dicyclopropylbenzoate?
The IUPAC name of 2,6-dicyclopropylbenzoate (CID 140784122) is 2,6-dicyclopropylbenzoate.
What is the SMILES notation for 2,6-dicyclopropylbenzoate?
The canonical SMILES for 2,6-dicyclopropylbenzoate is O=C([O-])c1c(C2CC2)cccc1C1CC1.
What is the InChIKey of 2,6-dicyclopropylbenzoate?
The InChIKey is CTABXKXMRCYZIK-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14O2/c14-13(15)12-10(8-4-5-8)2-1-3-11(12)9-6-7-9/h1-3,8-9H,4-7H2,(H,14,15)/p-1.
What are the key properties of 2,6-dicyclopropylbenzoate?
2,6-dicyclopropylbenzoate has a molecular weight of 201.25 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dicyclopropylbenzoate is sourced from PubChem (CID 140784122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).