3-(hydroxymethyl)heptan-4-yl 2-methylprop-2-enoate

C12H22O3 — CID 15789451

IUPAC3-(hydroxymethyl)heptan-4-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCC)C(CC)CO
InChIInChI=1S/C12H22O3/c1-5-7-11(10(6-2)8-13)15-12(14)9(3)4/h10-11,13H,3,5-8H2,1-2,4H3
InChIKeyVGFCWWXFQXLXAY-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.29
Rot. Bonds7

About 3-(hydroxymethyl)heptan-4-yl 2-methylprop-2-enoate

3-(hydroxymethyl)heptan-4-yl 2-methylprop-2-enoate (PubChem CID 15789451) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 3-(hydroxymethyl)heptan-4-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-(hydroxymethyl)heptan-4-yl 2-methylprop-2-enoate
PubChem CID15789451
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name3-(hydroxymethyl)heptan-4-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCC)C(CC)CO
InChIInChI=1S/C12H22O3/c1-5-7-11(10(6-2)8-13)15-12(14)9(3)4/h10-11,13H,3,5-8H2,1-2,4H3
InChIKeyVGFCWWXFQXLXAY-UHFFFAOYSA-N
XLogP2.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.29
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 3-(hydroxymethyl)heptan-4-yl 2-methylprop-2-enoate?
The IUPAC name of 3-(hydroxymethyl)heptan-4-yl 2-methylprop-2-enoate (CID 15789451) is 3-(hydroxymethyl)heptan-4-yl 2-methylprop-2-enoate.
What is the SMILES notation for 3-(hydroxymethyl)heptan-4-yl 2-methylprop-2-enoate?
The canonical SMILES for 3-(hydroxymethyl)heptan-4-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCC)C(CC)CO.
What is the InChIKey of 3-(hydroxymethyl)heptan-4-yl 2-methylprop-2-enoate?
The InChIKey is VGFCWWXFQXLXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-5-7-11(10(6-2)8-13)15-12(14)9(3)4/h10-11,13H,3,5-8H2,1-2,4H3.
What are the key properties of 3-(hydroxymethyl)heptan-4-yl 2-methylprop-2-enoate?
3-(hydroxymethyl)heptan-4-yl 2-methylprop-2-enoate has a molecular weight of 214.30 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)heptan-4-yl 2-methylprop-2-enoate is sourced from PubChem (CID 15789451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).