propyl 4-hydroxy-2-methylidenepentanoate

C9H16O3 — CID 88746999

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

About propyl 4-hydroxy-2-methylidenepentanoate

propyl 4-hydroxy-2-methylidenepentanoate (PubChem CID 88746999) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is propyl 4-hydroxy-2-methylidenepentanoate.

Molecular Properties

Compound Namepropyl 4-hydroxy-2-methylidenepentanoate
PubChem CID88746999
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namepropyl 4-hydroxy-2-methylidenepentanoate
SMILESC=C(CC(C)O)C(=O)OCCC
InChIInChI=1S/C9H16O3/c1-4-5-12-9(11)7(2)6-8(3)10/h8,10H,2,4-6H2,1,3H3
InChIKeyPOTNFUSSEKQYET-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-hydroxy-2-methylidenepentanoyl)oxypropyl 4-hydroxy-2-methylidenepentanoate
CID 174299027
propyl 2-(sulfanylmethyl)prop-2-enoate
CID 87734128
ethenyl 4-hydroxy-2-methylidenepentanoate
CID 57123538
dipropyl 2,3-bis(2-methylpropyl)but-2-enedioate
CID 123952538
propyl 2-bromoprop-2-enoate
CID 71576373
azane;propyl 2-methylprop-2-enoate
CID 172812841
propyl 2-silylprop-2-enoate
CID 173152802
2-(4-ethyl-2-methylideneoctanoyl)oxyethyl 4-ethyl-2-methylideneoctanoate
CID 87287852
butyl 6-hydroxy-4,4-dimethyl-2-methylideneheptanoate
CID 138965828
2-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O-propyl oxalate
CID 153485149
tripropyl but-3-ene-1,2,3-tricarboxylate
CID 101281462
pentyl 4-hydroxy-2-methylidene-5-prop-2-enoyloxyhexanoate
CID 174792723

Frequently Asked Questions

What is the IUPAC name of propyl 4-hydroxy-2-methylidenepentanoate?
The IUPAC name of propyl 4-hydroxy-2-methylidenepentanoate (CID 88746999) is propyl 4-hydroxy-2-methylidenepentanoate.
What is the SMILES notation for propyl 4-hydroxy-2-methylidenepentanoate?
The canonical SMILES for propyl 4-hydroxy-2-methylidenepentanoate is C=C(CC(C)O)C(=O)OCCC.
What is the InChIKey of propyl 4-hydroxy-2-methylidenepentanoate?
The InChIKey is POTNFUSSEKQYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-5-12-9(11)7(2)6-8(3)10/h8,10H,2,4-6H2,1,3H3.
What are the key properties of propyl 4-hydroxy-2-methylidenepentanoate?
propyl 4-hydroxy-2-methylidenepentanoate 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 propyl 4-hydroxy-2-methylidenepentanoate is sourced from PubChem (CID 88746999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).