methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-enoate

C11H18O4 — CID 12927276

IUPACmethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-enoate
SMILESC=CC(CC(=O)OC)C1COC(C)(C)O1
InChIInChI=1S/C11H18O4/c1-5-8(6-10(12)13-4)9-7-14-11(2,3)15-9/h5,8-9H,1,6-7H2,2-4H3
InChIKeyMIBRVOWBCGQODJ-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.50
Rot. Bonds4

About methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-enoate

methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-enoate (PubChem CID 12927276) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-enoate.

Molecular Properties

Compound Namemethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-enoate
PubChem CID12927276
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namemethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-enoate
SMILESC=CC(CC(=O)OC)C1COC(C)(C)O1
InChIInChI=1S/C11H18O4/c1-5-8(6-10(12)13-4)9-7-14-11(2,3)15-9/h5,8-9H,1,6-7H2,2-4H3
InChIKeyMIBRVOWBCGQODJ-UHFFFAOYSA-N
XLogP1.50
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.50
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 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxypropanoate
CID 12641503
methyl (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enoate
CID 14381476
methyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyacetate
CID 4053441
(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxybut-3-en-2-one
CID 10773890
acetic acid;1-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-en-1-ol
CID 71435688
tert-butyl (3R)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-enoate
CID 101403885
prop-2-enyl N-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-oxobutyl]carbamate
CID 22955154
2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyacetamide
CID 13388534
ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 14691682
ethyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 14691681
methyl (2S,3R)-2-chloro-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 158040346
(1R,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-en-1-ol
CID 13428079

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-enoate?
The IUPAC name of methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-enoate (CID 12927276) is methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-enoate.
What is the SMILES notation for methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-enoate?
The canonical SMILES for methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-enoate is C=CC(CC(=O)OC)C1COC(C)(C)O1.
What is the InChIKey of methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-enoate?
The InChIKey is MIBRVOWBCGQODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-5-8(6-10(12)13-4)9-7-14-11(2,3)15-9/h5,8-9H,1,6-7H2,2-4H3.
What are the key properties of methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-enoate?
methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-enoate has a molecular weight of 214.26 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-enoate is sourced from PubChem (CID 12927276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).