ethyl 8-hydroxy-6-methylidene-8-phenyloctanoate

C17H24O3 — CID 11033134

IUPACethyl 8-hydroxy-6-methylidene-8-phenyloctanoate
SMILESC=C(CCCCC(=O)OCC)CC(O)c1ccccc1
InChIInChI=1S/C17H24O3/c1-3-20-17(19)12-8-7-9-14(2)13-16(18)15-10-5-4-6-11-15/h4-6,10-11,16,18H,2-3,7-9,12-13H2,1H3
InChIKeyJEWVVYKSHSZZLS-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.79
Rot. Bonds9

About ethyl 8-hydroxy-6-methylidene-8-phenyloctanoate

ethyl 8-hydroxy-6-methylidene-8-phenyloctanoate (PubChem CID 11033134) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is ethyl 8-hydroxy-6-methylidene-8-phenyloctanoate.

Molecular Properties

Compound Nameethyl 8-hydroxy-6-methylidene-8-phenyloctanoate
PubChem CID11033134
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Nameethyl 8-hydroxy-6-methylidene-8-phenyloctanoate
SMILESC=C(CCCCC(=O)OCC)CC(O)c1ccccc1
InChIInChI=1S/C17H24O3/c1-3-20-17(19)12-8-7-9-14(2)13-16(18)15-10-5-4-6-11-15/h4-6,10-11,16,18H,2-3,7-9,12-13H2,1H3
InChIKeyJEWVVYKSHSZZLS-UHFFFAOYSA-N
XLogP3.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Cyclandelate
CID 2893
Mandelic Acid
CID 1292
(S)-mandelic acid
CID 439616
Isopropyl Phenylacetate
CID 62553
Benzyl hexanoate
CID 23367
Phenethyl octanoate
CID 229888
(-)-Mandelic acid
CID 11914
Octyl phenylacetate
CID 61050
Ethyl mandelate
CID 13050
Citronellyl phenylacetate
CID 8767
Phenethyl decanoate
CID 112733
alpha-Methylbenzyl butyrate
CID 570574

Frequently Asked Questions

What is the IUPAC name of ethyl 8-hydroxy-6-methylidene-8-phenyloctanoate?
The IUPAC name of ethyl 8-hydroxy-6-methylidene-8-phenyloctanoate (CID 11033134) is ethyl 8-hydroxy-6-methylidene-8-phenyloctanoate.
What is the SMILES notation for ethyl 8-hydroxy-6-methylidene-8-phenyloctanoate?
The canonical SMILES for ethyl 8-hydroxy-6-methylidene-8-phenyloctanoate is C=C(CCCCC(=O)OCC)CC(O)c1ccccc1.
What is the InChIKey of ethyl 8-hydroxy-6-methylidene-8-phenyloctanoate?
The InChIKey is JEWVVYKSHSZZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-3-20-17(19)12-8-7-9-14(2)13-16(18)15-10-5-4-6-11-15/h4-6,10-11,16,18H,2-3,7-9,12-13H2,1H3.
What are the key properties of ethyl 8-hydroxy-6-methylidene-8-phenyloctanoate?
ethyl 8-hydroxy-6-methylidene-8-phenyloctanoate has a molecular weight of 276.38 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-hydroxy-6-methylidene-8-phenyloctanoate is sourced from PubChem (CID 11033134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).