(2S)-2,6-dimethylhept-6-enoic acid

C9H16O2 — CID 57381237

IUPAC(2S)-2,6-dimethylhept-6-enoic acid
SMILESC=C(C)CCC[C@H](C)C(=O)O
InChIInChI=1S/C9H16O2/c1-7(2)5-4-6-8(3)9(10)11/h8H,1,4-6H2,2-3H3,(H,10,11)/t8-/m0/s1
InChIKeyOFIOAZHMRVKPJE-QMMMGPOBSA-N
MW156.22 g/mol
LogP2.45
Rot. Bonds5

About (2S)-2,6-dimethylhept-6-enoic acid

(2S)-2,6-dimethylhept-6-enoic acid (PubChem CID 57381237) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is (2S)-2,6-dimethylhept-6-enoic acid.

Molecular Properties

Compound Name(2S)-2,6-dimethylhept-6-enoic acid
PubChem CID57381237
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name(2S)-2,6-dimethylhept-6-enoic acid
SMILESC=C(C)CCC[C@H](C)C(=O)O
InChIInChI=1S/C9H16O2/c1-7(2)5-4-6-8(3)9(10)11/h8H,1,4-6H2,2-3H3,(H,10,11)/t8-/m0/s1
InChIKeyOFIOAZHMRVKPJE-QMMMGPOBSA-N
XLogP2.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2,5-dimethylhex-5-enoic acid
CID 94864508
3,7-dimethyl-2-methylideneoct-7-enal
CID 138692608
6-hydroxy-2,5-dimethylhept-6-enoic acid
CID 88859921
2,3,8-trimethylnona-1,8-diene
CID 155711646
2-methyl-6-oxodecanoic acid
CID 22217196
(2R,6R)-2,6-dimethyloctanoic acid
CID 100977919
2-methylhenicosanedioic acid
CID 21286141
2,11-dimethyldodecanoic acid
CID 22251841
2,9-dimethyldecanoic acid
CID 22251838
8-amino-2-methyl-8-oxooctanoic acid
CID 57306810
2,7-dimethyloct-7-en-3-ol
CID 79185633
(2R)-6-amino-2-methylhexanoic acid
CID 92976969

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-dimethylhept-6-enoic acid?
The IUPAC name of (2S)-2,6-dimethylhept-6-enoic acid (CID 57381237) is (2S)-2,6-dimethylhept-6-enoic acid.
What is the SMILES notation for (2S)-2,6-dimethylhept-6-enoic acid?
The canonical SMILES for (2S)-2,6-dimethylhept-6-enoic acid is C=C(C)CCC[C@H](C)C(=O)O.
What is the InChIKey of (2S)-2,6-dimethylhept-6-enoic acid?
The InChIKey is OFIOAZHMRVKPJE-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H16O2/c1-7(2)5-4-6-8(3)9(10)11/h8H,1,4-6H2,2-3H3,(H,10,11)/t8-/m0/s1.
What are the key properties of (2S)-2,6-dimethylhept-6-enoic acid?
(2S)-2,6-dimethylhept-6-enoic acid has a molecular weight of 156.22 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-dimethylhept-6-enoic acid is sourced from PubChem (CID 57381237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).