2-methylpropyl (3S)-3-hydroxy-2-methylidenebutanoate

C9H16O3 — CID 162973646

IUPAC2-methylpropyl (3S)-3-hydroxy-2-methylidenebutanoate
SMILESC=C(C(=O)OCC(C)C)[C@H](C)O
InChIInChI=1S/C9H16O3/c1-6(2)5-12-9(11)7(3)8(4)10/h6,8,10H,3,5H2,1-2,4H3/t8-/m0/s1
InChIKeyYWLLUDSCDSOEDO-QMMMGPOBSA-N
MW172.22 g/mol
LogP1.12
Rot. Bonds4

About 2-methylpropyl (3S)-3-hydroxy-2-methylidenebutanoate

2-methylpropyl (3S)-3-hydroxy-2-methylidenebutanoate (PubChem CID 162973646) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 2-methylpropyl (3S)-3-hydroxy-2-methylidenebutanoate.

Molecular Properties

Compound Name2-methylpropyl (3S)-3-hydroxy-2-methylidenebutanoate
PubChem CID162973646
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name2-methylpropyl (3S)-3-hydroxy-2-methylidenebutanoate
SMILESC=C(C(=O)OCC(C)C)[C@H](C)O
InChIInChI=1S/C9H16O3/c1-6(2)5-12-9(11)7(3)8(4)10/h6,8,10H,3,5H2,1-2,4H3/t8-/m0/s1
InChIKeyYWLLUDSCDSOEDO-QMMMGPOBSA-N
XLogP1.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.12
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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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (3S)-3-hydroxy-2-methylidenebutanoate?
The IUPAC name of 2-methylpropyl (3S)-3-hydroxy-2-methylidenebutanoate (CID 162973646) is 2-methylpropyl (3S)-3-hydroxy-2-methylidenebutanoate.
What is the SMILES notation for 2-methylpropyl (3S)-3-hydroxy-2-methylidenebutanoate?
The canonical SMILES for 2-methylpropyl (3S)-3-hydroxy-2-methylidenebutanoate is C=C(C(=O)OCC(C)C)[C@H](C)O.
What is the InChIKey of 2-methylpropyl (3S)-3-hydroxy-2-methylidenebutanoate?
The InChIKey is YWLLUDSCDSOEDO-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H16O3/c1-6(2)5-12-9(11)7(3)8(4)10/h6,8,10H,3,5H2,1-2,4H3/t8-/m0/s1.
What are the key properties of 2-methylpropyl (3S)-3-hydroxy-2-methylidenebutanoate?
2-methylpropyl (3S)-3-hydroxy-2-methylidenebutanoate has a molecular weight of 172.22 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (3S)-3-hydroxy-2-methylidenebutanoate is sourced from PubChem (CID 162973646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).