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

C9H16O3 — CID 86587837

IUPACbutyl (3S)-3-hydroxy-2-methylidenebutanoate
SMILESC=C(C(=O)OCCCC)[C@H](C)O
InChIInChI=1S/C9H16O3/c1-4-5-6-12-9(11)7(2)8(3)10/h8,10H,2,4-6H2,1,3H3/t8-/m0/s1
InChIKeyBGBNIHUXOLZWIB-QMMMGPOBSA-N
MW172.22 g/mol
LogP1.27
Rot. Bonds5

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

butyl (3S)-3-hydroxy-2-methylidenebutanoate (PubChem CID 86587837) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is butyl (3S)-3-hydroxy-2-methylidenebutanoate.

Molecular Properties

Compound Namebutyl (3S)-3-hydroxy-2-methylidenebutanoate
PubChem CID86587837
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namebutyl (3S)-3-hydroxy-2-methylidenebutanoate
SMILESC=C(C(=O)OCCCC)[C@H](C)O
InChIInChI=1S/C9H16O3/c1-4-5-6-12-9(11)7(2)8(3)10/h8,10H,2,4-6H2,1,3H3/t8-/m0/s1
InChIKeyBGBNIHUXOLZWIB-QMMMGPOBSA-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl (3S)-3-hydroxy-2-methylidenebutanoate?
The IUPAC name of butyl (3S)-3-hydroxy-2-methylidenebutanoate (CID 86587837) is butyl (3S)-3-hydroxy-2-methylidenebutanoate.
What is the SMILES notation for butyl (3S)-3-hydroxy-2-methylidenebutanoate?
The canonical SMILES for butyl (3S)-3-hydroxy-2-methylidenebutanoate is C=C(C(=O)OCCCC)[C@H](C)O.
What is the InChIKey of butyl (3S)-3-hydroxy-2-methylidenebutanoate?
The InChIKey is BGBNIHUXOLZWIB-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-5-6-12-9(11)7(2)8(3)10/h8,10H,2,4-6H2,1,3H3/t8-/m0/s1.
What are the key properties of butyl (3S)-3-hydroxy-2-methylidenebutanoate?
butyl (3S)-3-hydroxy-2-methylidenebutanoate 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 butyl (3S)-3-hydroxy-2-methylidenebutanoate is sourced from PubChem (CID 86587837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).