[5-(hydroxymethyl)-5-methylheptan-3-yl] prop-2-enoate

C12H22O3 — CID 89117261

IUPAC[5-(hydroxymethyl)-5-methylheptan-3-yl] prop-2-enoate
SMILESC=CC(=O)OC(CC)CC(C)(CC)CO
InChIInChI=1S/C12H22O3/c1-5-10(15-11(14)6-2)8-12(4,7-3)9-13/h6,10,13H,2,5,7-9H2,1,3-4H3
InChIKeyFJVHYEHTEMFXBV-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.29
Rot. Bonds7

About [5-(hydroxymethyl)-5-methylheptan-3-yl] prop-2-enoate

[5-(hydroxymethyl)-5-methylheptan-3-yl] prop-2-enoate (PubChem CID 89117261) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is [5-(hydroxymethyl)-5-methylheptan-3-yl] prop-2-enoate.

Molecular Properties

Compound Name[5-(hydroxymethyl)-5-methylheptan-3-yl] prop-2-enoate
PubChem CID89117261
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name[5-(hydroxymethyl)-5-methylheptan-3-yl] prop-2-enoate
SMILESC=CC(=O)OC(CC)CC(C)(CC)CO
InChIInChI=1S/C12H22O3/c1-5-10(15-11(14)6-2)8-12(4,7-3)9-13/h6,10,13H,2,5,7-9H2,1,3-4H3
InChIKeyFJVHYEHTEMFXBV-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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Related Compounds

(5-hydroxy-7-prop-2-enoyloxy-5-propylnonan-3-yl) prop-2-enoate
CID 173131238
(5-amino-5-methylhexan-3-yl) prop-2-enoate;ethyl hydrogen sulfate
CID 175031704
ethanol;octan-3-yl prop-2-enoate
CID 158914224
1-cyanobutan-2-yl prop-2-enoate
CID 57224639
[(3S)-octan-3-yl] prop-2-enoate
CID 93001261
(2-amino-2-methylheptan-4-yl) prop-2-enoate
CID 175405204
(2-ethyl-1-hydroxy-2-methylbutyl) prop-2-enoate
CID 154606970
1-tris(trimethylsilyloxy)silylbutan-2-yl prop-2-enoate
CID 18949618
1-dimethylsilyloxybutan-2-yl prop-2-enoate
CID 173371383
dodecan-3-yl prop-2-enoate
CID 543279
7-hydroxyoctan-3-yl prop-2-enoate
CID 88696843
5-prop-2-enoyloxynonan-3-yl prop-2-enoate
CID 102116715

Frequently Asked Questions

What is the IUPAC name of [5-(hydroxymethyl)-5-methylheptan-3-yl] prop-2-enoate?
The IUPAC name of [5-(hydroxymethyl)-5-methylheptan-3-yl] prop-2-enoate (CID 89117261) is [5-(hydroxymethyl)-5-methylheptan-3-yl] prop-2-enoate.
What is the SMILES notation for [5-(hydroxymethyl)-5-methylheptan-3-yl] prop-2-enoate?
The canonical SMILES for [5-(hydroxymethyl)-5-methylheptan-3-yl] prop-2-enoate is C=CC(=O)OC(CC)CC(C)(CC)CO.
What is the InChIKey of [5-(hydroxymethyl)-5-methylheptan-3-yl] prop-2-enoate?
The InChIKey is FJVHYEHTEMFXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-5-10(15-11(14)6-2)8-12(4,7-3)9-13/h6,10,13H,2,5,7-9H2,1,3-4H3.
What are the key properties of [5-(hydroxymethyl)-5-methylheptan-3-yl] prop-2-enoate?
[5-(hydroxymethyl)-5-methylheptan-3-yl] prop-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 [5-(hydroxymethyl)-5-methylheptan-3-yl] prop-2-enoate is sourced from PubChem (CID 89117261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).