ethyl 2-(1-hydroxyprop-2-enyl)-5,6,6-trimethylhepta-3,4-dienoate

C15H24O3 — CID 134988302

IUPACethyl 2-(1-hydroxyprop-2-enyl)-5,6,6-trimethylhepta-3,4-dienoate
SMILESC=CC(O)C(C=C=C(C)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C15H24O3/c1-7-13(16)12(14(17)18-8-2)10-9-11(3)15(4,5)6/h7,10,12-13,16H,1,8H2,2-6H3
InChIKeyIIXKZMXLQDFRAV-UHFFFAOYSA-N
MW252.35 g/mol
LogP2.86
Rot. Bonds5

About ethyl 2-(1-hydroxyprop-2-enyl)-5,6,6-trimethylhepta-3,4-dienoate

ethyl 2-(1-hydroxyprop-2-enyl)-5,6,6-trimethylhepta-3,4-dienoate (PubChem CID 134988302) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is ethyl 2-(1-hydroxyprop-2-enyl)-5,6,6-trimethylhepta-3,4-dienoate.

Molecular Properties

Compound Nameethyl 2-(1-hydroxyprop-2-enyl)-5,6,6-trimethylhepta-3,4-dienoate
PubChem CID134988302
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Nameethyl 2-(1-hydroxyprop-2-enyl)-5,6,6-trimethylhepta-3,4-dienoate
SMILESC=CC(O)C(C=C=C(C)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C15H24O3/c1-7-13(16)12(14(17)18-8-2)10-9-11(3)15(4,5)6/h7,10,12-13,16H,1,8H2,2-6H3
InChIKeyIIXKZMXLQDFRAV-UHFFFAOYSA-N
XLogP2.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.86
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

tert-butyl (R)-3-hydroxypent-4-enoate
CID 10975952
Tert-butyl 3-hydroxypent-4-enoate
CID 11769016
4-Pentenoic acid, 2-[(1S)-1-hydroxyethyl]-, ethyl ester, (2S)-
CID 10241258
4-Pentenoic acid, 3-hydroxy-2,2-dimethyl-, ethyl ester
CID 11321232
Ethyl 2-ethyl-3-hydroxypent-4-enoate
CID 18539688
Tert-butyl 3-hydroxy-2-methylpent-4-enoate
CID 23372215
3-Hydroxy-2-methylpent-4-enoic acid
CID 335012
ethyl (2R)-2-[(1S)-1-hydroxyethyl]pent-4-enoate
CID 11819475
Methyl 3-hydroxy-2-methylpent-4-enoate
CID 15936058
Ethyl 2-(1-hydroxyethyl)but-3-enoate
CID 10397078
ethyl 2-[(1S)-1-hydroxyethyl]pent-4-enoate
CID 13299635
ethyl (2R)-2-[(1S)-1-hydroxyethyl]-2-methylpent-4-enoate
CID 13299649

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-hydroxyprop-2-enyl)-5,6,6-trimethylhepta-3,4-dienoate?
The IUPAC name of ethyl 2-(1-hydroxyprop-2-enyl)-5,6,6-trimethylhepta-3,4-dienoate (CID 134988302) is ethyl 2-(1-hydroxyprop-2-enyl)-5,6,6-trimethylhepta-3,4-dienoate.
What is the SMILES notation for ethyl 2-(1-hydroxyprop-2-enyl)-5,6,6-trimethylhepta-3,4-dienoate?
The canonical SMILES for ethyl 2-(1-hydroxyprop-2-enyl)-5,6,6-trimethylhepta-3,4-dienoate is C=CC(O)C(C=C=C(C)C(C)(C)C)C(=O)OCC.
What is the InChIKey of ethyl 2-(1-hydroxyprop-2-enyl)-5,6,6-trimethylhepta-3,4-dienoate?
The InChIKey is IIXKZMXLQDFRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-7-13(16)12(14(17)18-8-2)10-9-11(3)15(4,5)6/h7,10,12-13,16H,1,8H2,2-6H3.
What are the key properties of ethyl 2-(1-hydroxyprop-2-enyl)-5,6,6-trimethylhepta-3,4-dienoate?
ethyl 2-(1-hydroxyprop-2-enyl)-5,6,6-trimethylhepta-3,4-dienoate has a molecular weight of 252.35 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-hydroxyprop-2-enyl)-5,6,6-trimethylhepta-3,4-dienoate is sourced from PubChem (CID 134988302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).