ethyl 5-hydroxy-4-methylidenehexanoate

C9H16O3 — CID 162403772

IUPACethyl 5-hydroxy-4-methylidenehexanoate
SMILESC=C(CCC(=O)OCC)C(C)O
InChIInChI=1S/C9H16O3/c1-4-12-9(11)6-5-7(2)8(3)10/h8,10H,2,4-6H2,1,3H3
InChIKeyRGRZUKRESLVXMQ-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.27
Rot. Bonds5

About ethyl 5-hydroxy-4-methylidenehexanoate

ethyl 5-hydroxy-4-methylidenehexanoate (PubChem CID 162403772) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is ethyl 5-hydroxy-4-methylidenehexanoate.

Molecular Properties

Compound Nameethyl 5-hydroxy-4-methylidenehexanoate
PubChem CID162403772
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Nameethyl 5-hydroxy-4-methylidenehexanoate
SMILESC=C(CCC(=O)OCC)C(C)O
InChIInChI=1S/C9H16O3/c1-4-12-9(11)6-5-7(2)8(3)10/h8,10H,2,4-6H2,1,3H3
InChIKeyRGRZUKRESLVXMQ-UHFFFAOYSA-N
XLogP1.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.27
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

Ethyl 5-hydroxyhept-6-enoate
CID 73317003
Tert-butyl 4-fluoro-5,7-dihydroxyhept-6-enoate
CID 152626980
methyl (5R)-5-hydroxy-3-methylidenedecanoate
CID 66552452
Methyl (5s)-5-hydroxy-3-methylidenedecanoate
CID 72735314
Butyl 5-hydroxy-3-oxohept-6-enoate
CID 85320990
Methyl 5-hydroxy-7-methyl-3-methylideneoct-6-enoate
CID 129738838
Methyl (5s)-5-hydroxy-3-methylidenehexanoate
CID 129758708
ethyl (3R,5S)-3,5-dihydroxy-7-methyloct-6-enoate
CID 135015884
ethyl (3S,5S)-3,5-dihydroxy-7-methyloct-6-enoate
CID 135039922
methyl (E)-5-hydroxy-7-iodohept-6-enoate
CID 10859016
ethyl (6E,10E)-5-hydroxy-7,11,15-trimethylhexadeca-6,10,14-trienoate
CID 11809858
Ethyl 5-hydroxy-2-methylidenehexanoate
CID 85749067

Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-4-methylidenehexanoate?
The IUPAC name of ethyl 5-hydroxy-4-methylidenehexanoate (CID 162403772) is ethyl 5-hydroxy-4-methylidenehexanoate.
What is the SMILES notation for ethyl 5-hydroxy-4-methylidenehexanoate?
The canonical SMILES for ethyl 5-hydroxy-4-methylidenehexanoate is C=C(CCC(=O)OCC)C(C)O.
What is the InChIKey of ethyl 5-hydroxy-4-methylidenehexanoate?
The InChIKey is RGRZUKRESLVXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-12-9(11)6-5-7(2)8(3)10/h8,10H,2,4-6H2,1,3H3.
What are the key properties of ethyl 5-hydroxy-4-methylidenehexanoate?
ethyl 5-hydroxy-4-methylidenehexanoate has a molecular weight of 172.22 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-4-methylidenehexanoate is sourced from PubChem (CID 162403772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).