5-hydroxy-2-methyloct-2-enoic acid

C9H16O3 — CID 56988167

IUPAC5-hydroxy-2-methyloct-2-enoic acid
SMILESCCCC(O)CC=C(C)C(=O)O
InChIInChI=1S/C9H16O3/c1-3-4-8(10)6-5-7(2)9(11)12/h5,8,10H,3-4,6H2,1-2H3,(H,11,12)
InChIKeyMPRXRYDASQFYFT-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.57
Rot. Bonds5

About 5-hydroxy-2-methyloct-2-enoic acid

5-hydroxy-2-methyloct-2-enoic acid (PubChem CID 56988167) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 5-hydroxy-2-methyloct-2-enoic acid.

Molecular Properties

Compound Name5-hydroxy-2-methyloct-2-enoic acid
PubChem CID56988167
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name5-hydroxy-2-methyloct-2-enoic acid
SMILESCCCC(O)CC=C(C)C(=O)O
InChIInChI=1S/C9H16O3/c1-3-4-8(10)6-5-7(2)9(11)12/h5,8,10H,3-4,6H2,1-2H3,(H,11,12)
InChIKeyMPRXRYDASQFYFT-UHFFFAOYSA-N
XLogP1.57
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-hydroxy-2-methyltridec-2-enoic acid
CID 123675074
(E)-5-hydroxy-6-methoxy-2-methylhex-2-enoic acid
CID 87432109
(E,5R)-5-hydroxy-2-methylhex-2-enoic acid
CID 55302737
5-chloro-5-hydroxy-2-methylpent-2-enoic acid
CID 57143076
5,5-bis(ethylamino)-2-methylpent-2-enoic acid
CID 91263561
2,5-dimethylheptadec-2-enoic acid
CID 54050790
5-ethyl-2-methylheptadec-2-enoic acid
CID 123385877
ethane-1,2-diol;5-ethyl-2-methylnon-2-enoic acid
CID 173238030
2-methylhex-2-enoic acid;tetrahydrofluoride
CID 174467468
2-methyl-6-propyldec-2-enoic acid
CID 123148332
(E)-6,6,6-trifluoro-2-methyl-5-(trifluoromethyl)hex-2-enoic acid
CID 87645960
(E)-5-methoxy-2-methylhept-2-enoic acid
CID 87143221

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-methyloct-2-enoic acid?
The IUPAC name of 5-hydroxy-2-methyloct-2-enoic acid (CID 56988167) is 5-hydroxy-2-methyloct-2-enoic acid.
What is the SMILES notation for 5-hydroxy-2-methyloct-2-enoic acid?
The canonical SMILES for 5-hydroxy-2-methyloct-2-enoic acid is CCCC(O)CC=C(C)C(=O)O.
What is the InChIKey of 5-hydroxy-2-methyloct-2-enoic acid?
The InChIKey is MPRXRYDASQFYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-3-4-8(10)6-5-7(2)9(11)12/h5,8,10H,3-4,6H2,1-2H3,(H,11,12).
What are the key properties of 5-hydroxy-2-methyloct-2-enoic acid?
5-hydroxy-2-methyloct-2-enoic acid has a molecular weight of 172.22 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-methyloct-2-enoic acid is sourced from PubChem (CID 56988167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).