(E)-5-hydroxy-5-methylhept-2-enoic acid

C8H14O3 — CID 13460027

IUPAC(E)-5-hydroxy-5-methylhept-2-enoic acid
SMILESCCC(C)(O)C/C=C/C(=O)O
InChIInChI=1S/C8H14O3/c1-3-8(2,11)6-4-5-7(9)10/h4-5,11H,3,6H2,1-2H3,(H,9,10)/b5-4+
InChIKeyWEURXHNPLMTPIG-SNAWJCMRSA-N
MW158.20 g/mol
LogP1.18
Rot. Bonds4

About (E)-5-hydroxy-5-methylhept-2-enoic acid

(E)-5-hydroxy-5-methylhept-2-enoic acid (PubChem CID 13460027) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is (E)-5-hydroxy-5-methylhept-2-enoic acid.

Molecular Properties

Compound Name(E)-5-hydroxy-5-methylhept-2-enoic acid
PubChem CID13460027
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name(E)-5-hydroxy-5-methylhept-2-enoic acid
SMILESCCC(C)(O)C/C=C/C(=O)O
InChIInChI=1S/C8H14O3/c1-3-8(2,11)6-4-5-7(9)10/h4-5,11H,3,6H2,1-2H3,(H,9,10)/b5-4+
InChIKeyWEURXHNPLMTPIG-SNAWJCMRSA-N
XLogP1.18
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-Hydroxy-2,6-dimethyl-2,7-Octadienoic acid
CID 6365350
Menthiafolic acid, (S)-
CID 10845194
4-Deoxovermiculic acid
CID 21596024
6-Hydroxy-2,6-dimethylocta-2,7-dienoic acid
CID 3015413
(2E)-6-methylhept-2-enoic acid
CID 10374557
8-Acetyl-2,7-octadienoic acid
CID 73811055
(3E,6S)-6-hydroxy-6-methylocta-3,7-dien-2-one
CID 163071811
(E,5S)-5-methylhept-2-enoic acid
CID 12974162
(2E)-4-Ethyl-2,6-heptadienoic acid
CID 12681390
1Hydroxycinnamic acid
CID 70240878
5-Hydroxyl-5-methyl-2-hexenoic acid
CID 73183000
4-Allylhepta-2,6-dienoic acid
CID 85940291

Frequently Asked Questions

What is the IUPAC name of (E)-5-hydroxy-5-methylhept-2-enoic acid?
The IUPAC name of (E)-5-hydroxy-5-methylhept-2-enoic acid (CID 13460027) is (E)-5-hydroxy-5-methylhept-2-enoic acid.
What is the SMILES notation for (E)-5-hydroxy-5-methylhept-2-enoic acid?
The canonical SMILES for (E)-5-hydroxy-5-methylhept-2-enoic acid is CCC(C)(O)C/C=C/C(=O)O.
What is the InChIKey of (E)-5-hydroxy-5-methylhept-2-enoic acid?
The InChIKey is WEURXHNPLMTPIG-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H14O3/c1-3-8(2,11)6-4-5-7(9)10/h4-5,11H,3,6H2,1-2H3,(H,9,10)/b5-4+.
What are the key properties of (E)-5-hydroxy-5-methylhept-2-enoic acid?
(E)-5-hydroxy-5-methylhept-2-enoic acid has a molecular weight of 158.20 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-hydroxy-5-methylhept-2-enoic acid is sourced from PubChem (CID 13460027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).