methyl 2-[acetyloxy(cyclohexyl)methyl]prop-2-enoate

C13H20O4 — CID 102177746

IUPACmethyl 2-[acetyloxy(cyclohexyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(OC(C)=O)C1CCCCC1
InChIInChI=1S/C13H20O4/c1-9(13(15)16-3)12(17-10(2)14)11-7-5-4-6-8-11/h11-12H,1,4-8H2,2-3H3
InChIKeyYLVVNFLVDKQEAI-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.23
Rot. Bonds4

About methyl 2-[acetyloxy(cyclohexyl)methyl]prop-2-enoate

methyl 2-[acetyloxy(cyclohexyl)methyl]prop-2-enoate (PubChem CID 102177746) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl 2-[acetyloxy(cyclohexyl)methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[acetyloxy(cyclohexyl)methyl]prop-2-enoate
PubChem CID102177746
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namemethyl 2-[acetyloxy(cyclohexyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(OC(C)=O)C1CCCCC1
InChIInChI=1S/C13H20O4/c1-9(13(15)16-3)12(17-10(2)14)11-7-5-4-6-8-11/h11-12H,1,4-8H2,2-3H3
InChIKeyYLVVNFLVDKQEAI-UHFFFAOYSA-N
XLogP2.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.23
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[acetyloxy(cyclohexyl)methyl]prop-2-enoate?
The IUPAC name of methyl 2-[acetyloxy(cyclohexyl)methyl]prop-2-enoate (CID 102177746) is methyl 2-[acetyloxy(cyclohexyl)methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[acetyloxy(cyclohexyl)methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[acetyloxy(cyclohexyl)methyl]prop-2-enoate is C=C(C(=O)OC)C(OC(C)=O)C1CCCCC1.
What is the InChIKey of methyl 2-[acetyloxy(cyclohexyl)methyl]prop-2-enoate?
The InChIKey is YLVVNFLVDKQEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-9(13(15)16-3)12(17-10(2)14)11-7-5-4-6-8-11/h11-12H,1,4-8H2,2-3H3.
What are the key properties of methyl 2-[acetyloxy(cyclohexyl)methyl]prop-2-enoate?
methyl 2-[acetyloxy(cyclohexyl)methyl]prop-2-enoate has a molecular weight of 240.30 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[acetyloxy(cyclohexyl)methyl]prop-2-enoate is sourced from PubChem (CID 102177746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).