oxan-2-yl 3-methylbut-2-enoate

C10H16O3 — CID 559131

IUPACoxan-2-yl 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OC1CCCCO1
InChIInChI=1S/C10H16O3/c1-8(2)7-9(11)13-10-5-3-4-6-12-10/h7,10H,3-6H2,1-2H3
InChIKeyRLNUNKNBOSRWDJ-UHFFFAOYSA-N
MW184.23 g/mol
LogP2.02
Rot. Bonds2

About oxan-2-yl 3-methylbut-2-enoate

oxan-2-yl 3-methylbut-2-enoate (PubChem CID 559131) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is oxan-2-yl 3-methylbut-2-enoate.

Molecular Properties

Compound Nameoxan-2-yl 3-methylbut-2-enoate
PubChem CID559131
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Nameoxan-2-yl 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OC1CCCCO1
InChIInChI=1S/C10H16O3/c1-8(2)7-9(11)13-10-5-3-4-6-12-10/h7,10H,3-6H2,1-2H3
InChIKeyRLNUNKNBOSRWDJ-UHFFFAOYSA-N
XLogP2.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tetrahydropyranyl methacrylate
CID 11041138
methyl (E)-4-(oxan-2-yloxy)-3-tributylstannylbut-2-enoate
CID 11081459
methyl (2E,4E)-2-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate
CID 134902146
2-[(E)-2-methylbut-2-enoxy]tetrahydropyran
CID 12623536
methyl (2E,4Z)-3-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate
CID 5469965
2-Butenoic acid, 4-(tetrahydro-2H-pyran-2-yloxy)-, methyl ester
CID 5367955
ethyl (E)-3-methyl-4-(oxan-2-yloxy)but-2-enoate
CID 11107104
ethyl (2E,4E,6E,8E)-10-(oxan-2-yloxy)deca-2,4,6,8-tetraenoate
CID 11483205
2-[(Z)-2-methylbut-2-enoxy]oxane
CID 12623535
methyl (2E,6E)-6-methyl-8-(oxan-2-yloxy)octa-2,6-dienoate
CID 134972652
methyl (2E,4Z)-2-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate
CID 134993482
Methyl 3-methyl-6-(tetrahydro-2H-pyran-2-yloxy)-2,4-hexadienoate
CID 6477579

Frequently Asked Questions

What is the IUPAC name of oxan-2-yl 3-methylbut-2-enoate?
The IUPAC name of oxan-2-yl 3-methylbut-2-enoate (CID 559131) is oxan-2-yl 3-methylbut-2-enoate.
What is the SMILES notation for oxan-2-yl 3-methylbut-2-enoate?
The canonical SMILES for oxan-2-yl 3-methylbut-2-enoate is CC(C)=CC(=O)OC1CCCCO1.
What is the InChIKey of oxan-2-yl 3-methylbut-2-enoate?
The InChIKey is RLNUNKNBOSRWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-8(2)7-9(11)13-10-5-3-4-6-12-10/h7,10H,3-6H2,1-2H3.
What are the key properties of oxan-2-yl 3-methylbut-2-enoate?
oxan-2-yl 3-methylbut-2-enoate has a molecular weight of 184.23 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-yl 3-methylbut-2-enoate is sourced from PubChem (CID 559131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).