(2S)-2,5-dimethylhex-5-enoic acid

C8H14O2 — CID 94864508

IUPAC(2S)-2,5-dimethylhex-5-enoic acid
SMILESC=C(C)CC[C@H](C)C(=O)O
InChIInChI=1S/C8H14O2/c1-6(2)4-5-7(3)8(9)10/h7H,1,4-5H2,2-3H3,(H,9,10)/t7-/m0/s1
InChIKeyGCVHNHQXAQISRR-ZETCQYMHSA-N
MW142.20 g/mol
LogP2.06
Rot. Bonds4

About (2S)-2,5-dimethylhex-5-enoic acid

(2S)-2,5-dimethylhex-5-enoic acid (PubChem CID 94864508) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is (2S)-2,5-dimethylhex-5-enoic acid.

Molecular Properties

Compound Name(2S)-2,5-dimethylhex-5-enoic acid
PubChem CID94864508
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name(2S)-2,5-dimethylhex-5-enoic acid
SMILESC=C(C)CC[C@H](C)C(=O)O
InChIInChI=1S/C8H14O2/c1-6(2)4-5-7(3)8(9)10/h7H,1,4-5H2,2-3H3,(H,9,10)/t7-/m0/s1
InChIKeyGCVHNHQXAQISRR-ZETCQYMHSA-N
XLogP2.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 52.06
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)-2,6-dimethylhept-6-enoic acid
CID 57381237
6-hydroxy-2,5-dimethylhept-6-enoic acid
CID 88859921
calcium;hydride;2-methylpentanedioic acid
CID 173414295
3,6-dimethylhept-6-enoic acid
CID 114477602
2-methylpropyl 2,5-dimethylhex-5-enoate
CID 162502138
N,N-dimethylmethanamine;2-methylpentanedioic acid
CID 174605031
(E,2R)-2-methylhept-5-enoic acid
CID 100977914
5-methoxy-2-methyl-5-oxopentanoic acid
CID 13192897
(2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
CID 122173600
5-hydroxy-2-methylhexanoic acid
CID 19873756
2-methylpentanedioic acid;3-methylpentanedioic acid
CID 159942344
4-amino-2-methylbutanoic acid
CID 3759025

Frequently Asked Questions

What is the IUPAC name of (2S)-2,5-dimethylhex-5-enoic acid?
The IUPAC name of (2S)-2,5-dimethylhex-5-enoic acid (CID 94864508) is (2S)-2,5-dimethylhex-5-enoic acid.
What is the SMILES notation for (2S)-2,5-dimethylhex-5-enoic acid?
The canonical SMILES for (2S)-2,5-dimethylhex-5-enoic acid is C=C(C)CC[C@H](C)C(=O)O.
What is the InChIKey of (2S)-2,5-dimethylhex-5-enoic acid?
The InChIKey is GCVHNHQXAQISRR-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H14O2/c1-6(2)4-5-7(3)8(9)10/h7H,1,4-5H2,2-3H3,(H,9,10)/t7-/m0/s1.
What are the key properties of (2S)-2,5-dimethylhex-5-enoic acid?
(2S)-2,5-dimethylhex-5-enoic acid has a molecular weight of 142.20 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,5-dimethylhex-5-enoic acid is sourced from PubChem (CID 94864508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).