6-hydroxy-2,5-dimethylhept-6-enoic acid

C9H16O3 — CID 88859921

IUPAC6-hydroxy-2,5-dimethylhept-6-enoic acid
SMILESC=C(O)C(C)CCC(C)C(=O)O
InChIInChI=1S/C9H16O3/c1-6(8(3)10)4-5-7(2)9(11)12/h6-7,10H,3-5H2,1-2H3,(H,11,12)
InChIKeyDAMIRRSDEKTZTO-UHFFFAOYSA-N
MW172.22 g/mol
LogP2.20
Rot. Bonds5

About 6-hydroxy-2,5-dimethylhept-6-enoic acid

6-hydroxy-2,5-dimethylhept-6-enoic acid (PubChem CID 88859921) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 6-hydroxy-2,5-dimethylhept-6-enoic acid.

Molecular Properties

Compound Name6-hydroxy-2,5-dimethylhept-6-enoic acid
PubChem CID88859921
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name6-hydroxy-2,5-dimethylhept-6-enoic acid
SMILESC=C(O)C(C)CCC(C)C(=O)O
InChIInChI=1S/C9H16O3/c1-6(8(3)10)4-5-7(2)9(11)12/h6-7,10H,3-5H2,1-2H3,(H,11,12)
InChIKeyDAMIRRSDEKTZTO-UHFFFAOYSA-N
XLogP2.20
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 ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(2S)-2,5-dimethylhex-5-enoic acid
CID 94864508
5-hydroxy-2-methylhexanoic acid
CID 19873756
(2S)-2,6-dimethylhept-6-enoic acid
CID 57381237
4-amino-2-methylbutanoic acid
CID 3759025
CID 159174397
CID 159174397
(2S)-4-fluoro-2-methylbutanoic acid
CID 89258003
4-hydroxy-2-methylbutanoic acid;hydrochloride
CID 90219221
(E,2R)-2-methylhept-5-enoic acid
CID 100977914
4-[bis(3-carboxybutyl)phosphanyl]-2-methylbutanoic acid
CID 90308708
(5S)-5-amino-6-[[(2S)-2-amino-5-carboxyhexyl]disulfanyl]-2-methylhexanoic acid
CID 10428114
2,5-dimethyloct-7-enoic acid
CID 155168749
calcium;hydride;2-methylpentanedioic acid
CID 173414295

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2,5-dimethylhept-6-enoic acid?
The IUPAC name of 6-hydroxy-2,5-dimethylhept-6-enoic acid (CID 88859921) is 6-hydroxy-2,5-dimethylhept-6-enoic acid.
What is the SMILES notation for 6-hydroxy-2,5-dimethylhept-6-enoic acid?
The canonical SMILES for 6-hydroxy-2,5-dimethylhept-6-enoic acid is C=C(O)C(C)CCC(C)C(=O)O.
What is the InChIKey of 6-hydroxy-2,5-dimethylhept-6-enoic acid?
The InChIKey is DAMIRRSDEKTZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-6(8(3)10)4-5-7(2)9(11)12/h6-7,10H,3-5H2,1-2H3,(H,11,12).
What are the key properties of 6-hydroxy-2,5-dimethylhept-6-enoic acid?
6-hydroxy-2,5-dimethylhept-6-enoic acid has a molecular weight of 172.22 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2,5-dimethylhept-6-enoic acid is sourced from PubChem (CID 88859921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).