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

C9H16O3 — CID 140576273

IUPAC3-hydroxy-2,6-dimethylhept-2-enoic acid
SMILESCC(C(=O)O)=C(O)CCC(C)C
InChIInChI=1S/C9H16O3/c1-6(2)4-5-8(10)7(3)9(11)12/h6,10H,4-5H2,1-3H3,(H,11,12)
InChIKeyYOFZYEJYKAVCBA-UHFFFAOYSA-N
MW172.22 g/mol
LogP2.34
Rot. Bonds4

About 3-hydroxy-2,6-dimethylhept-2-enoic acid

3-hydroxy-2,6-dimethylhept-2-enoic acid (PubChem CID 140576273) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 3-hydroxy-2,6-dimethylhept-2-enoic acid.

Molecular Properties

Compound Name3-hydroxy-2,6-dimethylhept-2-enoic acid
PubChem CID140576273
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name3-hydroxy-2,6-dimethylhept-2-enoic acid
SMILESCC(C(=O)O)=C(O)CCC(C)C
InChIInChI=1S/C9H16O3/c1-6(2)4-5-8(10)7(3)9(11)12/h6,10H,4-5H2,1-3H3,(H,11,12)
InChIKeyYOFZYEJYKAVCBA-UHFFFAOYSA-N
XLogP2.34
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-hydroxy-2,6-dimethylhept-2-enoic acid
CID 87139174
(E)-3-hydroxy-2-[(Z)-1-hydroxy-3-oxobut-1-enyl]-6-methylhept-2-enoic acid
CID 56931972
magnesium;hydride;4-methylpentanoic acid
CID 174689724
6-methyl-2,3-bis(3-methylbutyl)hept-2-enoic acid
CID 141138216
6-chloro-3-hydroxy-2-methylhex-2-enoic acid
CID 154493501
4-[bis(3-methylbutyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76993174
(Z)-3-hydroxy-2-methylpent-2-enoic acid
CID 54723560
(E)-3,6-dimethylhept-2-enoic acid
CID 21291054
4-[bis(2-methylpropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991347
4-methylpentanoic acid;2-methylpropan-1-ol;hydrate
CID 87856192
(Z)-2,3-dimethylbut-2-enedioic acid
CID 88647549
2,6-dimethylheptan-4-one;5-methylhexan-2-one
CID 88697321

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,6-dimethylhept-2-enoic acid?
The IUPAC name of 3-hydroxy-2,6-dimethylhept-2-enoic acid (CID 140576273) is 3-hydroxy-2,6-dimethylhept-2-enoic acid.
What is the SMILES notation for 3-hydroxy-2,6-dimethylhept-2-enoic acid?
The canonical SMILES for 3-hydroxy-2,6-dimethylhept-2-enoic acid is CC(C(=O)O)=C(O)CCC(C)C.
What is the InChIKey of 3-hydroxy-2,6-dimethylhept-2-enoic acid?
The InChIKey is YOFZYEJYKAVCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-6(2)4-5-8(10)7(3)9(11)12/h6,10H,4-5H2,1-3H3,(H,11,12).
What are the key properties of 3-hydroxy-2,6-dimethylhept-2-enoic acid?
3-hydroxy-2,6-dimethylhept-2-enoic acid has a molecular weight of 172.22 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,6-dimethylhept-2-enoic acid is sourced from PubChem (CID 140576273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).