methyl 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-prop-2-enyloxane-2-carboxylate

C16H26O5 — CID 170616028

IUPACmethyl 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-prop-2-enyloxane-2-carboxylate
SMILESC=CCC1CCCC(CC2COC(C)(C)O2)(C(=O)OC)O1
InChIInChI=1S/C16H26O5/c1-5-7-12-8-6-9-16(21-12,14(17)18-4)10-13-11-19-15(2,3)20-13/h5,12-13H,1,6-11H2,2-4H3
InChIKeyDKUPVWRTNSXPOS-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.59
Rot. Bonds5

About methyl 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-prop-2-enyloxane-2-carboxylate

methyl 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-prop-2-enyloxane-2-carboxylate (PubChem CID 170616028) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is methyl 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-prop-2-enyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-prop-2-enyloxane-2-carboxylate
PubChem CID170616028
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Namemethyl 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-prop-2-enyloxane-2-carboxylate
SMILESC=CCC1CCCC(CC2COC(C)(C)O2)(C(=O)OC)O1
InChIInChI=1S/C16H26O5/c1-5-7-12-8-6-9-16(21-12,14(17)18-4)10-13-11-19-15(2,3)20-13/h5,12-13H,1,6-11H2,2-4H3
InChIKeyDKUPVWRTNSXPOS-UHFFFAOYSA-N
XLogP2.59
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-prop-2-enyloxane-2-carboxylate with MolForge

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Related Compounds

(3aR,6S,7R,7aR)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
CID 59047977
(6S)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
CID 59901843
methyl (3S,4R,5R,6R)-2,4-diacetyloxy-5-methyl-3-prop-2-enyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 68178398
methyl 2-oxo-2-[(2R,5R)-3,4,5-tributoxy-6-(butoxymethyl)-2-prop-2-enyloxan-2-yl]acetate
CID 68339433
methyl 2-oxo-2-[(2S,4S,5R)-3,4,5-tributoxy-6-(butoxymethyl)-2-prop-2-enyloxan-2-yl]acetate
CID 68339524
(2R,3R)-t-Butyl 3-((S)-2,2-dimethyl-1,3-dioxan-4-yl)-2-methoxypent-4-enoate
CID 86700737
(2S,3S,4S,5R,6S)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-2,3,4,5,6-pentakis(prop-2-enyl)oxane-2-carboxylic acid
CID 141342038
(3aR,7R,7aR)-7-methoxy-2,2-dimethyl-6,6-bis(prop-2-enyl)-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
CID 153365175
(2R)-2-(1,3-dioxolan-2-ylmethyl)-3-methyl-6-prop-2-enyloxane-2-carboxylic acid
CID 170434447
methyl (2S)-6-(3-acetyloxypropyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxane-2-carboxylate
CID 170616021
2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-prop-2-enyloxane-2-carboxylic acid
CID 175984836
methyl (2R,3S)-2-(1,3-dioxolan-2-ylmethyl)-3-methyl-6-prop-2-enyloxane-2-carboxylate
CID 176889491

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-prop-2-enyloxane-2-carboxylate?
The IUPAC name of methyl 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-prop-2-enyloxane-2-carboxylate (CID 170616028) is methyl 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-prop-2-enyloxane-2-carboxylate.
What is the SMILES notation for methyl 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-prop-2-enyloxane-2-carboxylate?
The canonical SMILES for methyl 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-prop-2-enyloxane-2-carboxylate is C=CCC1CCCC(CC2COC(C)(C)O2)(C(=O)OC)O1.
What is the InChIKey of methyl 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-prop-2-enyloxane-2-carboxylate?
The InChIKey is DKUPVWRTNSXPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O5/c1-5-7-12-8-6-9-16(21-12,14(17)18-4)10-13-11-19-15(2,3)20-13/h5,12-13H,1,6-11H2,2-4H3.
What are the key properties of methyl 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-prop-2-enyloxane-2-carboxylate?
methyl 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-prop-2-enyloxane-2-carboxylate has a molecular weight of 298.38 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-prop-2-enyloxane-2-carboxylate is sourced from PubChem (CID 170616028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).