ethyl (E)-2-hydroxy-3,3-dimethyloct-4-enoate

C12H22O3 — CID 23539728

IUPACethyl (E)-2-hydroxy-3,3-dimethyloct-4-enoate
SMILESCCC/C=C/C(C)(C)C(O)C(=O)OCC
InChIInChI=1S/C12H22O3/c1-5-7-8-9-12(3,4)10(13)11(14)15-6-2/h8-10,13H,5-7H2,1-4H3/b9-8+
InChIKeyACXXUKFAHBFPRE-CMDGGOBGSA-N
MW214.30 g/mol
LogP2.29
Rot. Bonds6

About ethyl (E)-2-hydroxy-3,3-dimethyloct-4-enoate

ethyl (E)-2-hydroxy-3,3-dimethyloct-4-enoate (PubChem CID 23539728) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is ethyl (E)-2-hydroxy-3,3-dimethyloct-4-enoate.

Molecular Properties

Compound Nameethyl (E)-2-hydroxy-3,3-dimethyloct-4-enoate
PubChem CID23539728
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Nameethyl (E)-2-hydroxy-3,3-dimethyloct-4-enoate
SMILESCCC/C=C/C(C)(C)C(O)C(=O)OCC
InChIInChI=1S/C12H22O3/c1-5-7-8-9-12(3,4)10(13)11(14)15-6-2/h8-10,13H,5-7H2,1-4H3/b9-8+
InChIKeyACXXUKFAHBFPRE-CMDGGOBGSA-N
XLogP2.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E)-2-amino-2-methylhept-3-enoic acid
CID 87097454
ethyl (E)-2-(2,2-dichloroethenyl)hept-3-enoate
CID 102459005
2-amino-2-pent-1-enylhept-3-enoic acid
CID 155213302
ethyl hept-3-enoate
CID 533698
(E)-3,3-dimethyloct-4-enoic acid
CID 20576805
methyl (E)-2,2,4,4-tetramethylnon-5-enoate
CID 134380438
ethyl (E)-3-methoxyoct-4-enoate
CID 150793595
(E)-2,5-dimethyldec-6-en-5-ol
CID 135000141
ethyl 2-[bis(pent-1-enyl)amino]acetate
CID 87535579
methyl [(E)-oct-4-enyl] carbonate
CID 118976612
ethyl (2R)-2-tert-butylpent-4-enoate
CID 98010160
(E)-2,2-dimethylhept-3-en-1-ol
CID 130125025

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-hydroxy-3,3-dimethyloct-4-enoate?
The IUPAC name of ethyl (E)-2-hydroxy-3,3-dimethyloct-4-enoate (CID 23539728) is ethyl (E)-2-hydroxy-3,3-dimethyloct-4-enoate.
What is the SMILES notation for ethyl (E)-2-hydroxy-3,3-dimethyloct-4-enoate?
The canonical SMILES for ethyl (E)-2-hydroxy-3,3-dimethyloct-4-enoate is CCC/C=C/C(C)(C)C(O)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-hydroxy-3,3-dimethyloct-4-enoate?
The InChIKey is ACXXUKFAHBFPRE-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H22O3/c1-5-7-8-9-12(3,4)10(13)11(14)15-6-2/h8-10,13H,5-7H2,1-4H3/b9-8+.
What are the key properties of ethyl (E)-2-hydroxy-3,3-dimethyloct-4-enoate?
ethyl (E)-2-hydroxy-3,3-dimethyloct-4-enoate has a molecular weight of 214.30 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-hydroxy-3,3-dimethyloct-4-enoate is sourced from PubChem (CID 23539728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).