2,3-dihydroxy-7-methyloct-6-enoic acid

C9H16O4 — CID 142634036

IUPAC2,3-dihydroxy-7-methyloct-6-enoic acid
SMILESCC(C)=CCCC(O)C(O)C(=O)O
InChIInChI=1S/C9H16O4/c1-6(2)4-3-5-7(10)8(11)9(12)13/h4,7-8,10-11H,3,5H2,1-2H3,(H,12,13)
InChIKeyOKFRGKVZVGVPSJ-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.54
Rot. Bonds5

About 2,3-dihydroxy-7-methyloct-6-enoic acid

2,3-dihydroxy-7-methyloct-6-enoic acid (PubChem CID 142634036) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 2,3-dihydroxy-7-methyloct-6-enoic acid.

Molecular Properties

Compound Name2,3-dihydroxy-7-methyloct-6-enoic acid
PubChem CID142634036
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name2,3-dihydroxy-7-methyloct-6-enoic acid
SMILESCC(C)=CCCC(O)C(O)C(=O)O
InChIInChI=1S/C9H16O4/c1-6(2)4-3-5-7(10)8(11)9(12)13/h4,7-8,10-11H,3,5H2,1-2H3,(H,12,13)
InChIKeyOKFRGKVZVGVPSJ-UHFFFAOYSA-N
XLogP0.54
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis((6S)-2,6-dimethyloct-2-ene);(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
CID 158174482
2-(1-hydroxyethyl)-6-methylhept-5-enoic acid
CID 54182717
(3R)-3-hydroxy-7-methyloct-6-enoic acid
CID 14333599
2-hydroxy-7-methyloct-6-enoic acid
CID 141345333
(3R)-3-hydroxy-2,6-dimethylhept-5-enoic acid
CID 87960704
3,7-dimethyl-2-propyloct-6-enoic acid
CID 91153556
bis(2,6-dimethylhept-5-enyl) 2,3-dihydroxybutanedioate
CID 134992148
(5E)-2,6,10-trimethylundeca-5,9-dienoic acid
CID 10036589
5,9-dimethyl-2-propan-2-yldec-8-enoic acid
CID 87889859
4,8-dimethylnon-7-en-3-ol
CID 3015366
2,3-dihydroxy-12-methyltridecanoic acid
CID 86009261
(2S,3S)-2,3,4-trihydroxy-8,12,16-trimethylheptadec-7-enoic acid
CID 148920527

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-7-methyloct-6-enoic acid?
The IUPAC name of 2,3-dihydroxy-7-methyloct-6-enoic acid (CID 142634036) is 2,3-dihydroxy-7-methyloct-6-enoic acid.
What is the SMILES notation for 2,3-dihydroxy-7-methyloct-6-enoic acid?
The canonical SMILES for 2,3-dihydroxy-7-methyloct-6-enoic acid is CC(C)=CCCC(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxy-7-methyloct-6-enoic acid?
The InChIKey is OKFRGKVZVGVPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-6(2)4-3-5-7(10)8(11)9(12)13/h4,7-8,10-11H,3,5H2,1-2H3,(H,12,13).
What are the key properties of 2,3-dihydroxy-7-methyloct-6-enoic acid?
2,3-dihydroxy-7-methyloct-6-enoic acid has a molecular weight of 188.22 g/mol, XLogP of 0.54, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-7-methyloct-6-enoic acid is sourced from PubChem (CID 142634036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).