2-ethylhexyl 5-hydroxy-2-methylhex-2-enoate

C15H28O3 — CID 91537636

IUPAC2-ethylhexyl 5-hydroxy-2-methylhex-2-enoate
SMILESCCCCC(CC)COC(=O)C(C)=CCC(C)O
InChIInChI=1S/C15H28O3/c1-5-7-8-14(6-2)11-18-15(17)12(3)9-10-13(4)16/h9,13-14,16H,5-8,10-11H2,1-4H3
InChIKeyOKPXGGCZWFRJFV-UHFFFAOYSA-N
MW256.39 g/mol
LogP3.46
Rot. Bonds9

About 2-ethylhexyl 5-hydroxy-2-methylhex-2-enoate

2-ethylhexyl 5-hydroxy-2-methylhex-2-enoate (PubChem CID 91537636) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is 2-ethylhexyl 5-hydroxy-2-methylhex-2-enoate.

Molecular Properties

Compound Name2-ethylhexyl 5-hydroxy-2-methylhex-2-enoate
PubChem CID91537636
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name2-ethylhexyl 5-hydroxy-2-methylhex-2-enoate
SMILESCCCCC(CC)COC(=O)C(C)=CCC(C)O
InChIInChI=1S/C15H28O3/c1-5-7-8-14(6-2)11-18-15(17)12(3)9-10-13(4)16/h9,13-14,16H,5-8,10-11H2,1-4H3
InChIKeyOKPXGGCZWFRJFV-UHFFFAOYSA-N
XLogP3.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.46
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

2-methylpropyl 5-ethyl-2-methylnon-2-enoate
CID 173363777
5-(2-ethylhexoxy)-4-methyl-5-oxopent-3-enoic acid
CID 174188806
2-ethylhexyl 3,3-difluoro-2-methylprop-2-enoate
CID 156788962
[(2S)-2-ethylhexyl] 2-methylprop-2-enoate
CID 6993188
2-hydroxypropyl 5-hydroxy-2-methylhept-2-enoate
CID 57065563
6-O-tert-butyl 1-O-(2-ethylhexyl) (2E,4E)-2,5-dimethylhexa-2,4-dienedioate
CID 139812340
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
tert-butyl 5-ethyl-2-methylnon-2-enoate
CID 57281876
2-ethylhexyl 3-hydroxy-2-oxopropanoate
CID 123564601
2-hydroxypropyl 2-methylpentadec-2-enoate
CID 57297679
acetic acid;2-ethylhexyl acetate
CID 159619780
bis(2-ethylhexyl propanoate);hydroxylamine
CID 88651509

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 5-hydroxy-2-methylhex-2-enoate?
The IUPAC name of 2-ethylhexyl 5-hydroxy-2-methylhex-2-enoate (CID 91537636) is 2-ethylhexyl 5-hydroxy-2-methylhex-2-enoate.
What is the SMILES notation for 2-ethylhexyl 5-hydroxy-2-methylhex-2-enoate?
The canonical SMILES for 2-ethylhexyl 5-hydroxy-2-methylhex-2-enoate is CCCCC(CC)COC(=O)C(C)=CCC(C)O.
What is the InChIKey of 2-ethylhexyl 5-hydroxy-2-methylhex-2-enoate?
The InChIKey is OKPXGGCZWFRJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3/c1-5-7-8-14(6-2)11-18-15(17)12(3)9-10-13(4)16/h9,13-14,16H,5-8,10-11H2,1-4H3.
What are the key properties of 2-ethylhexyl 5-hydroxy-2-methylhex-2-enoate?
2-ethylhexyl 5-hydroxy-2-methylhex-2-enoate has a molecular weight of 256.39 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 5-hydroxy-2-methylhex-2-enoate is sourced from PubChem (CID 91537636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).