trans-(1R,3S)-2,2-dimethyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclopropane-1-carboxylic acid

C11H18O4 — CID 54153659

IUPACtrans-(1R,3S)-2,2-dimethyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclopropane-1-carboxylic acid
SMILESCC1(C[C@H]2[C@@H](C(=O)O)C2(C)C)OCCO1
InChIInChI=1S/C11H18O4/c1-10(2)7(8(10)9(12)13)6-11(3)14-4-5-15-11/h7-8H,4-6H2,1-3H3,(H,12,13)/t7-,8-/m0/s1
InChIKeyOJMZMZDLALKUKE-YUMQZZPRSA-N
MW214.26 g/mol
LogP1.50
Rot. Bonds3

About trans-(1R,3S)-2,2-dimethyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclopropane-1-carboxylic acid

trans-(1R,3S)-2,2-dimethyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclopropane-1-carboxylic acid (PubChem CID 54153659) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is trans-(1R,3S)-2,2-dimethyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3S)-2,2-dimethyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclopropane-1-carboxylic acid
PubChem CID54153659
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nametrans-(1R,3S)-2,2-dimethyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclopropane-1-carboxylic acid
SMILESCC1(C[C@H]2[C@@H](C(=O)O)C2(C)C)OCCO1
InChIInChI=1S/C11H18O4/c1-10(2)7(8(10)9(12)13)6-11(3)14-4-5-15-11/h7-8H,4-6H2,1-3H3,(H,12,13)/t7-,8-/m0/s1
InChIKeyOJMZMZDLALKUKE-YUMQZZPRSA-N
XLogP1.50
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-2,2-dimethyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,3S)-2,2-dimethyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclopropane-1-carboxylic acid (CID 54153659) is trans-(1R,3S)-2,2-dimethyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3S)-2,2-dimethyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3S)-2,2-dimethyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclopropane-1-carboxylic acid is CC1(C[C@H]2[C@@H](C(=O)O)C2(C)C)OCCO1.
What is the InChIKey of trans-(1R,3S)-2,2-dimethyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is OJMZMZDLALKUKE-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H18O4/c1-10(2)7(8(10)9(12)13)6-11(3)14-4-5-15-11/h7-8H,4-6H2,1-3H3,(H,12,13)/t7-,8-/m0/s1.
What are the key properties of trans-(1R,3S)-2,2-dimethyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclopropane-1-carboxylic acid?
trans-(1R,3S)-2,2-dimethyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 214.26 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-2,2-dimethyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 54153659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).