methyl 2,2-dimethyl-5-(2-methyl-1,3-dioxolan-2-yl)pentanoate

C12H22O4 — CID 560059

IUPACmethyl 2,2-dimethyl-5-(2-methyl-1,3-dioxolan-2-yl)pentanoate
SMILESCOC(=O)C(C)(C)CCCC1(C)OCCO1
InChIInChI=1S/C12H22O4/c1-11(2,10(13)14-4)6-5-7-12(3)15-8-9-16-12/h5-9H2,1-4H3
InChIKeyHEHVTIQTAYEHIK-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.12
Rot. Bonds5

About methyl 2,2-dimethyl-5-(2-methyl-1,3-dioxolan-2-yl)pentanoate

methyl 2,2-dimethyl-5-(2-methyl-1,3-dioxolan-2-yl)pentanoate (PubChem CID 560059) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is methyl 2,2-dimethyl-5-(2-methyl-1,3-dioxolan-2-yl)pentanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-5-(2-methyl-1,3-dioxolan-2-yl)pentanoate
PubChem CID560059
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Namemethyl 2,2-dimethyl-5-(2-methyl-1,3-dioxolan-2-yl)pentanoate
SMILESCOC(=O)C(C)(C)CCCC1(C)OCCO1
InChIInChI=1S/C12H22O4/c1-11(2,10(13)14-4)6-5-7-12(3)15-8-9-16-12/h5-9H2,1-4H3
InChIKeyHEHVTIQTAYEHIK-UHFFFAOYSA-N
XLogP2.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Methyl-5-(2-methyl-1,3-dioxolan-2-yl)pentanoic acid
CID 19019562
1,4-Dioxaspiro[4.5]decane-6-carboxylic acid, 6-methyl-, ethyl ester
CID 567367
Methyl 5-(2-methyl-1,3-dioxolan-2-yl)pentanoate
CID 11063488
7-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,2-dimethylheptan-3-one
CID 11791366
Methyl 6-(7,7-dimethyl-1,4-dioxaspiro[4.5]decan-9-yl)hexanoate
CID 15153642
Ethyl 5-(2-methyl-1,3-dioxolan-2-yl)pentanoate
CID 560056
Tert-butyl 2-(8-methyl-1,4-dioxaspiro[4.5]decan-8-yl)acetate
CID 12130898
methyl (3R)-4-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pentanoate
CID 52912814
Methyl 2-[2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]acetate
CID 12511602
Diethyl 2-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]propanedioate
CID 14272263
Methyl 2,2-dimethyl-4-(3-methyl-2-oxooxolan-3-yl)butanoate
CID 22982299
2,2-Dimethyl-5-(2-methyl-1,3-dioxolan-2-yl)pentanal
CID 22996442

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-5-(2-methyl-1,3-dioxolan-2-yl)pentanoate?
The IUPAC name of methyl 2,2-dimethyl-5-(2-methyl-1,3-dioxolan-2-yl)pentanoate (CID 560059) is methyl 2,2-dimethyl-5-(2-methyl-1,3-dioxolan-2-yl)pentanoate.
What is the SMILES notation for methyl 2,2-dimethyl-5-(2-methyl-1,3-dioxolan-2-yl)pentanoate?
The canonical SMILES for methyl 2,2-dimethyl-5-(2-methyl-1,3-dioxolan-2-yl)pentanoate is COC(=O)C(C)(C)CCCC1(C)OCCO1.
What is the InChIKey of methyl 2,2-dimethyl-5-(2-methyl-1,3-dioxolan-2-yl)pentanoate?
The InChIKey is HEHVTIQTAYEHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-11(2,10(13)14-4)6-5-7-12(3)15-8-9-16-12/h5-9H2,1-4H3.
What are the key properties of methyl 2,2-dimethyl-5-(2-methyl-1,3-dioxolan-2-yl)pentanoate?
methyl 2,2-dimethyl-5-(2-methyl-1,3-dioxolan-2-yl)pentanoate has a molecular weight of 230.30 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-5-(2-methyl-1,3-dioxolan-2-yl)pentanoate is sourced from PubChem (CID 560059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).