methyl 2-[4-(hydroxymethyl)cyclohexyl]prop-2-enoate

C11H18O3 — CID 23077937

IUPACmethyl 2-[4-(hydroxymethyl)cyclohexyl]prop-2-enoate
SMILESC=C(C(=O)OC)C1CCC(CO)CC1
InChIInChI=1S/C11H18O3/c1-8(11(13)14-2)10-5-3-9(7-12)4-6-10/h9-10,12H,1,3-7H2,2H3
InChIKeyDGFRGMPMVSZDKV-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.51
Rot. Bonds3

About methyl 2-[4-(hydroxymethyl)cyclohexyl]prop-2-enoate

methyl 2-[4-(hydroxymethyl)cyclohexyl]prop-2-enoate (PubChem CID 23077937) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl 2-[4-(hydroxymethyl)cyclohexyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[4-(hydroxymethyl)cyclohexyl]prop-2-enoate
PubChem CID23077937
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl 2-[4-(hydroxymethyl)cyclohexyl]prop-2-enoate
SMILESC=C(C(=O)OC)C1CCC(CO)CC1
InChIInChI=1S/C11H18O3/c1-8(11(13)14-2)10-5-3-9(7-12)4-6-10/h9-10,12H,1,3-7H2,2H3
InChIKeyDGFRGMPMVSZDKV-UHFFFAOYSA-N
XLogP1.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[4-(hydroxymethyl)cyclohexyl]prop-2-enoate?
The IUPAC name of methyl 2-[4-(hydroxymethyl)cyclohexyl]prop-2-enoate (CID 23077937) is methyl 2-[4-(hydroxymethyl)cyclohexyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[4-(hydroxymethyl)cyclohexyl]prop-2-enoate?
The canonical SMILES for methyl 2-[4-(hydroxymethyl)cyclohexyl]prop-2-enoate is C=C(C(=O)OC)C1CCC(CO)CC1.
What is the InChIKey of methyl 2-[4-(hydroxymethyl)cyclohexyl]prop-2-enoate?
The InChIKey is DGFRGMPMVSZDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-8(11(13)14-2)10-5-3-9(7-12)4-6-10/h9-10,12H,1,3-7H2,2H3.
What are the key properties of methyl 2-[4-(hydroxymethyl)cyclohexyl]prop-2-enoate?
methyl 2-[4-(hydroxymethyl)cyclohexyl]prop-2-enoate has a molecular weight of 198.26 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(hydroxymethyl)cyclohexyl]prop-2-enoate is sourced from PubChem (CID 23077937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).