methyl 2-(2-methyl-1,3-dioxolan-2-yl)-4-methylidenehexanoate

C12H20O4 — CID 70554501

IUPACmethyl 2-(2-methyl-1,3-dioxolan-2-yl)-4-methylidenehexanoate
SMILESC=C(CC)CC(C(=O)OC)C1(C)OCCO1
InChIInChI=1S/C12H20O4/c1-5-9(2)8-10(11(13)14-4)12(3)15-6-7-16-12/h10H,2,5-8H2,1,3-4H3
InChIKeyYMZVKYZWLOQGPK-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.89
Rot. Bonds5

About methyl 2-(2-methyl-1,3-dioxolan-2-yl)-4-methylidenehexanoate

methyl 2-(2-methyl-1,3-dioxolan-2-yl)-4-methylidenehexanoate (PubChem CID 70554501) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is methyl 2-(2-methyl-1,3-dioxolan-2-yl)-4-methylidenehexanoate.

Molecular Properties

Compound Namemethyl 2-(2-methyl-1,3-dioxolan-2-yl)-4-methylidenehexanoate
PubChem CID70554501
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namemethyl 2-(2-methyl-1,3-dioxolan-2-yl)-4-methylidenehexanoate
SMILESC=C(CC)CC(C(=O)OC)C1(C)OCCO1
InChIInChI=1S/C12H20O4/c1-5-9(2)8-10(11(13)14-4)12(3)15-6-7-16-12/h10H,2,5-8H2,1,3-4H3
InChIKeyYMZVKYZWLOQGPK-UHFFFAOYSA-N
XLogP1.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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
methyl (4S,5R)-4-allyl-5-((S)-sec-butyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11010584
Ethyl 2-(2-but-3-enyl-1,3-dioxolan-2-yl)acetate
CID 14545747
Ethyl 2-but-3-enyl-2-(2-methyl-1,3-dioxolan-2-yl)hex-5-enoate
CID 23254622
Ethyl 2-(2-methyl-1,3-dioxolan-2-yl)hex-5-enoate
CID 13899462
Ethyl 2-[2-(2-methylbut-3-enyl)-1,3-dioxolan-2-yl]acetate
CID 174432248
Methyl 8-(oxomethylidene)-1,4-dioxaspiro[4.5]decane-6-carboxylate
CID 177931330
methyl (3S)-4-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pent-4-enoate
CID 10879306
ethyl (5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-oxohept-6-enoate
CID 10934968
ethyl (5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-oxohept-6-enoate
CID 10968048
methyl (3R)-2,4-dimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pent-4-enoate
CID 11076065
5-Methyl-2-(2-methyl-1,3-dioxolan-2-yl)hex-5-enal
CID 11127240

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methyl-1,3-dioxolan-2-yl)-4-methylidenehexanoate?
The IUPAC name of methyl 2-(2-methyl-1,3-dioxolan-2-yl)-4-methylidenehexanoate (CID 70554501) is methyl 2-(2-methyl-1,3-dioxolan-2-yl)-4-methylidenehexanoate.
What is the SMILES notation for methyl 2-(2-methyl-1,3-dioxolan-2-yl)-4-methylidenehexanoate?
The canonical SMILES for methyl 2-(2-methyl-1,3-dioxolan-2-yl)-4-methylidenehexanoate is C=C(CC)CC(C(=O)OC)C1(C)OCCO1.
What is the InChIKey of methyl 2-(2-methyl-1,3-dioxolan-2-yl)-4-methylidenehexanoate?
The InChIKey is YMZVKYZWLOQGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-5-9(2)8-10(11(13)14-4)12(3)15-6-7-16-12/h10H,2,5-8H2,1,3-4H3.
What are the key properties of methyl 2-(2-methyl-1,3-dioxolan-2-yl)-4-methylidenehexanoate?
methyl 2-(2-methyl-1,3-dioxolan-2-yl)-4-methylidenehexanoate has a molecular weight of 228.29 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methyl-1,3-dioxolan-2-yl)-4-methylidenehexanoate is sourced from PubChem (CID 70554501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).