methyl (3R)-4-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pentanoate

C13H24O4 — CID 52912814

IUPACmethyl (3R)-4-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pentanoate
SMILESCOC(=O)C[C@@H](CCC1(C)OCCO1)C(C)C
InChIInChI=1S/C13H24O4/c1-10(2)11(9-12(14)15-4)5-6-13(3)16-7-8-17-13/h10-11H,5-9H2,1-4H3/t11-/m1/s1
InChIKeyOIMNIXDJCYVVRC-LLVKDONJSA-N
MW244.33 g/mol
LogP2.36
Rot. Bonds6

About methyl (3R)-4-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pentanoate

methyl (3R)-4-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pentanoate (PubChem CID 52912814) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is methyl (3R)-4-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pentanoate.

Molecular Properties

Compound Namemethyl (3R)-4-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pentanoate
PubChem CID52912814
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Namemethyl (3R)-4-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pentanoate
SMILESCOC(=O)C[C@@H](CCC1(C)OCCO1)C(C)C
InChIInChI=1S/C13H24O4/c1-10(2)11(9-12(14)15-4)5-6-13(3)16-7-8-17-13/h10-11H,5-9H2,1-4H3/t11-/m1/s1
InChIKeyOIMNIXDJCYVVRC-LLVKDONJSA-N
XLogP2.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-Dioxolane-2-acetic acid, 2-methyl-alpha-pentyl-, ethyl ester
CID 175122
Methyl 1,4-dioxaspiro[4.5]decane-7-carboxylate
CID 372311
Ethyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)acetate
CID 15700391
2-Methyl-5-(2-methyl-1,3-dioxolan-2-yl)pentanoic acid
CID 19019562
Methyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)acetate
CID 20711792
Methyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)-6,6,6-trifluorohexanoate
CID 58329754
Propanoic acid, 3-(2,3,6-trimethyl-1,4-dioxaspiro[4.4]non-7-yl)-, methyl ester
CID 581270
1,4-Dioxaspiro[4.4]nonane-6-acetic acid, methyl ester
CID 11171635
Methyl 6-(7,7-dimethyl-1,4-dioxaspiro[4.5]decan-9-yl)hexanoate
CID 15153642
1-(16-Ethyloc-tadecanoyl)-2,3-isopropylidene glycerol
CID 129724993
2-[2-(4-Methyl-5-oxohexyl)-1,3-dioxolan-2-yl]acetic acid
CID 135038624
Tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)propanoate
CID 135038779

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-4-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pentanoate?
The IUPAC name of methyl (3R)-4-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pentanoate (CID 52912814) is methyl (3R)-4-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pentanoate.
What is the SMILES notation for methyl (3R)-4-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pentanoate?
The canonical SMILES for methyl (3R)-4-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pentanoate is COC(=O)C[C@@H](CCC1(C)OCCO1)C(C)C.
What is the InChIKey of methyl (3R)-4-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pentanoate?
The InChIKey is OIMNIXDJCYVVRC-LLVKDONJSA-N. The full InChI is InChI=1S/C13H24O4/c1-10(2)11(9-12(14)15-4)5-6-13(3)16-7-8-17-13/h10-11H,5-9H2,1-4H3/t11-/m1/s1.
What are the key properties of methyl (3R)-4-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pentanoate?
methyl (3R)-4-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pentanoate has a molecular weight of 244.33 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-4-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pentanoate is sourced from PubChem (CID 52912814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).