methyl (2Z)-2-[2,5-bis(2-methylpropyl)-1,3-dioxolan-4-ylidene]acetate

C14H24O4 — CID 101153861

IUPACmethyl (2Z)-2-[2,5-bis(2-methylpropyl)-1,3-dioxolan-4-ylidene]acetate
SMILESCOC(=O)/C=C1\OC(CC(C)C)OC1CC(C)C
InChIInChI=1S/C14H24O4/c1-9(2)6-11-12(8-13(15)16-5)18-14(17-11)7-10(3)4/h8-11,14H,6-7H2,1-5H3/b12-8-
InChIKeyXLBIKNCPTUTGMX-WQLSENKSSA-N
MW256.34 g/mol
LogP2.88
Rot. Bonds5

About methyl (2Z)-2-[2,5-bis(2-methylpropyl)-1,3-dioxolan-4-ylidene]acetate

methyl (2Z)-2-[2,5-bis(2-methylpropyl)-1,3-dioxolan-4-ylidene]acetate (PubChem CID 101153861) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is methyl (2Z)-2-[2,5-bis(2-methylpropyl)-1,3-dioxolan-4-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[2,5-bis(2-methylpropyl)-1,3-dioxolan-4-ylidene]acetate
PubChem CID101153861
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Namemethyl (2Z)-2-[2,5-bis(2-methylpropyl)-1,3-dioxolan-4-ylidene]acetate
SMILESCOC(=O)/C=C1\OC(CC(C)C)OC1CC(C)C
InChIInChI=1S/C14H24O4/c1-9(2)6-11-12(8-13(15)16-5)18-14(17-11)7-10(3)4/h8-11,14H,6-7H2,1-5H3/b12-8-
InChIKeyXLBIKNCPTUTGMX-WQLSENKSSA-N
XLogP2.88
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-2-enoate
CID 12164129
ethyl (E,4S)-6-(1,3-dioxolan-2-yl)-4-methylhex-2-enoate
CID 24822224
methyl (2Z,6Z)-9-(1,3-dioxolan-2-yl)-3,7-dimethylnona-2,6-dienoate
CID 52920533
ethyl (E,6R)-7-(1,3-dioxolan-2-yl)-2,6-dimethylhept-2-enoate
CID 60203757
methyl (2Z)-2-(2,5-dipropyl-1,3-dioxolan-4-ylidene)acetate
CID 101153857
methyl (2Z)-2-[2,5-di(propan-2-yl)-1,3-dioxolan-4-ylidene]acetate
CID 101153860
[(2R)-2-(2-methylpropyl)-5-oxo-2H-furan-3-yl] acetate
CID 102186231
methyl (2Z)-2-(2,5-ditert-butyl-1,3-dioxolan-4-ylidene)acetate
CID 134932020
1,3-Dioxolane, 2,2-dimethyl-4-(4-carbomethoxy-2-methyl-1-penten-5-ylidene)-, (E-or Z-)
CID 5371545
6-[3-(1,3-Dioxolan-2-yl)propyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 10586238
ethyl (2E)-2-[(3S,4S)-4-methoxy-3-propyloxolan-2-ylidene]acetate
CID 11481582
ethyl (E,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylhept-2-enoate
CID 11521880

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[2,5-bis(2-methylpropyl)-1,3-dioxolan-4-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[2,5-bis(2-methylpropyl)-1,3-dioxolan-4-ylidene]acetate (CID 101153861) is methyl (2Z)-2-[2,5-bis(2-methylpropyl)-1,3-dioxolan-4-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[2,5-bis(2-methylpropyl)-1,3-dioxolan-4-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[2,5-bis(2-methylpropyl)-1,3-dioxolan-4-ylidene]acetate is COC(=O)/C=C1\OC(CC(C)C)OC1CC(C)C.
What is the InChIKey of methyl (2Z)-2-[2,5-bis(2-methylpropyl)-1,3-dioxolan-4-ylidene]acetate?
The InChIKey is XLBIKNCPTUTGMX-WQLSENKSSA-N. The full InChI is InChI=1S/C14H24O4/c1-9(2)6-11-12(8-13(15)16-5)18-14(17-11)7-10(3)4/h8-11,14H,6-7H2,1-5H3/b12-8-.
What are the key properties of methyl (2Z)-2-[2,5-bis(2-methylpropyl)-1,3-dioxolan-4-ylidene]acetate?
methyl (2Z)-2-[2,5-bis(2-methylpropyl)-1,3-dioxolan-4-ylidene]acetate has a molecular weight of 256.34 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[2,5-bis(2-methylpropyl)-1,3-dioxolan-4-ylidene]acetate is sourced from PubChem (CID 101153861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).