3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-5-methylideneoxolan-2-one

C12H18O4 — CID 11064133

IUPAC3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-5-methylideneoxolan-2-one
SMILESC=C1CC(CCCC2(C)OCCO2)C(=O)O1
InChIInChI=1S/C12H18O4/c1-9-8-10(11(13)16-9)4-3-5-12(2)14-6-7-15-12/h10H,1,3-8H2,2H3
InChIKeyZIAHROYUSGDRKG-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.00
Rot. Bonds4

About 3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-5-methylideneoxolan-2-one

3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-5-methylideneoxolan-2-one (PubChem CID 11064133) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-5-methylideneoxolan-2-one.

Molecular Properties

Compound Name3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-5-methylideneoxolan-2-one
PubChem CID11064133
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-5-methylideneoxolan-2-one
SMILESC=C1CC(CCCC2(C)OCCO2)C(=O)O1
InChIInChI=1S/C12H18O4/c1-9-8-10(11(13)16-9)4-3-5-12(2)14-6-7-15-12/h10H,1,3-8H2,2H3
InChIKeyZIAHROYUSGDRKG-UHFFFAOYSA-N
XLogP2.00
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (6S)-3,7-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]oct-7-enoate
CID 10859501
Ethenyl 6-(1,3-dioxolan-2-yl)-4-oxo-2-prop-2-enylhexanoate
CID 11821601
(2R)-2-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]pent-4-enoic acid
CID 129106950
[2-[3-(2-Ethylhexoxy)but-3-enyl]-2-methyl-1,3-dioxolan-4-yl]methyl dodecanoate
CID 145087162
(4R,5R)-4-[1-[(7R)-7-ethyl-1,4-dioxaspiro[4.6]undecan-8-yl]ethenyl]-5-methyloxolan-2-one
CID 164156490
methyl (3S)-4-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pent-4-enoate
CID 10879306
(4R)-3,5-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hex-5-enoic acid
CID 10999680
cis-methyl (1R,5S)-2-methyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-6-methylidenecycloheptane-1-carboxylate
CID 11011912
methyl (3R)-2,4-dimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pent-4-enoate
CID 11076065
(4R,5S)-4-ethenyl-5-[13-(2-methyl-1,3-dioxolan-2-yl)tridecyl]oxolan-2-one
CID 11337997
3,5-Dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hex-5-enoic acid
CID 85361533

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-5-methylideneoxolan-2-one?
The IUPAC name of 3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-5-methylideneoxolan-2-one (CID 11064133) is 3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-5-methylideneoxolan-2-one.
What is the SMILES notation for 3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-5-methylideneoxolan-2-one?
The canonical SMILES for 3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-5-methylideneoxolan-2-one is C=C1CC(CCCC2(C)OCCO2)C(=O)O1.
What is the InChIKey of 3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-5-methylideneoxolan-2-one?
The InChIKey is ZIAHROYUSGDRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-9-8-10(11(13)16-9)4-3-5-12(2)14-6-7-15-12/h10H,1,3-8H2,2H3.
What are the key properties of 3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-5-methylideneoxolan-2-one?
3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-5-methylideneoxolan-2-one has a molecular weight of 226.27 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-5-methylideneoxolan-2-one is sourced from PubChem (CID 11064133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).