(8-hydroxy-4-methyloctan-4-yl) prop-2-enoate

C12H22O3 — CID 174476432

IUPAC(8-hydroxy-4-methyloctan-4-yl) prop-2-enoate
SMILESC=CC(=O)OC(C)(CCC)CCCCO
InChIInChI=1S/C12H22O3/c1-4-8-12(3,9-6-7-10-13)15-11(14)5-2/h5,13H,2,4,6-10H2,1,3H3
InChIKeyDOFGNKLUNKIEBT-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.44
Rot. Bonds8

About (8-hydroxy-4-methyloctan-4-yl) prop-2-enoate

(8-hydroxy-4-methyloctan-4-yl) prop-2-enoate (PubChem CID 174476432) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is (8-hydroxy-4-methyloctan-4-yl) prop-2-enoate.

Molecular Properties

Compound Name(8-hydroxy-4-methyloctan-4-yl) prop-2-enoate
PubChem CID174476432
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name(8-hydroxy-4-methyloctan-4-yl) prop-2-enoate
SMILESC=CC(=O)OC(C)(CCC)CCCCO
InChIInChI=1S/C12H22O3/c1-4-8-12(3,9-6-7-10-13)15-11(14)5-2/h5,13H,2,4,6-10H2,1,3H3
InChIKeyDOFGNKLUNKIEBT-UHFFFAOYSA-N
XLogP2.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methylhexan-3-yl prop-2-enoate
CID 87498844
5,8-dimethyldecan-5-yl prop-2-enoate
CID 175185909
(1,22-dihydroxy-1-prop-2-enoyloxydocosyl) prop-2-enoate
CID 142608065
(2,7-dimethyl-7-prop-2-enoyloxyoctan-2-yl) prop-2-enoate
CID 131723132
(3-ethyl-4,4-dimethyldecan-3-yl) prop-2-enoate
CID 164546468
(1-chloro-2-methylbutan-2-yl) prop-2-enoate
CID 20643700
4-ethyloctan-4-yl prop-2-enoate
CID 164546411
(3-methyl-2-oxohexan-3-yl) prop-2-enoate
CID 177124679
4-prop-2-enoyloxyoctan-4-yl prop-2-enoate
CID 141007070
7-pentyltridecan-7-yl prop-2-enoate
CID 166072578
4-hydroxybutyl 2,2-di(prop-2-enoyloxy)propanoate
CID 20510116
sodium 2-methanidylhexadecan-2-yl prop-2-enoate
CID 175848544

Frequently Asked Questions

What is the IUPAC name of (8-hydroxy-4-methyloctan-4-yl) prop-2-enoate?
The IUPAC name of (8-hydroxy-4-methyloctan-4-yl) prop-2-enoate (CID 174476432) is (8-hydroxy-4-methyloctan-4-yl) prop-2-enoate.
What is the SMILES notation for (8-hydroxy-4-methyloctan-4-yl) prop-2-enoate?
The canonical SMILES for (8-hydroxy-4-methyloctan-4-yl) prop-2-enoate is C=CC(=O)OC(C)(CCC)CCCCO.
What is the InChIKey of (8-hydroxy-4-methyloctan-4-yl) prop-2-enoate?
The InChIKey is DOFGNKLUNKIEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-4-8-12(3,9-6-7-10-13)15-11(14)5-2/h5,13H,2,4,6-10H2,1,3H3.
What are the key properties of (8-hydroxy-4-methyloctan-4-yl) prop-2-enoate?
(8-hydroxy-4-methyloctan-4-yl) prop-2-enoate has a molecular weight of 214.30 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-hydroxy-4-methyloctan-4-yl) prop-2-enoate is sourced from PubChem (CID 174476432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).