(E)-5-hydroxy-2-propan-2-ylhex-3-enoic acid

C9H16O3 — CID 126596503

IUPAC(E)-5-hydroxy-2-propan-2-ylhex-3-enoic acid
SMILESCC(O)/C=C/C(C(=O)O)C(C)C
InChIInChI=1S/C9H16O3/c1-6(2)8(9(11)12)5-4-7(3)10/h4-8,10H,1-3H3,(H,11,12)/b5-4+
InChIKeyMIEBAGLJIUGBCY-SNAWJCMRSA-N
MW172.22 g/mol
LogP1.28
Rot. Bonds4

About (E)-5-hydroxy-2-propan-2-ylhex-3-enoic acid

(E)-5-hydroxy-2-propan-2-ylhex-3-enoic acid (PubChem CID 126596503) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (E)-5-hydroxy-2-propan-2-ylhex-3-enoic acid.

Molecular Properties

Compound Name(E)-5-hydroxy-2-propan-2-ylhex-3-enoic acid
PubChem CID126596503
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(E)-5-hydroxy-2-propan-2-ylhex-3-enoic acid
SMILESCC(O)/C=C/C(C(=O)O)C(C)C
InChIInChI=1S/C9H16O3/c1-6(2)8(9(11)12)5-4-7(3)10/h4-8,10H,1-3H3,(H,11,12)/b5-4+
InChIKeyMIEBAGLJIUGBCY-SNAWJCMRSA-N
XLogP1.28
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 ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-5-fluoro-2-propan-2-ylpent-3-enoic acid
CID 23462513
(E)-2,5-dimethylhex-3-enedioic acid
CID 22630170
8-hydroxy-5-propan-2-ylnon-6-en-2-one
CID 54079957
(E)-5-methylhex-3-en-2-ol
CID 11251985
(Z,2R)-5-methylhex-3-en-2-ol
CID 89011913
2-hydroxypropanoic acid
CID 87075455
(2R)-4-iodobut-3-en-2-ol
CID 57050704
2,5-dimethylhex-3-enoic acid
CID 86132699
(E,5S)-5-hydroxyhex-3-en-2-one
CID 10678210
(Z,5R)-5-hydroxyhex-3-en-2-one
CID 59975420
5-hydroxy-2-methylhex-3-enal
CID 91166118
CID 129137181
CID 129137181

Frequently Asked Questions

What is the IUPAC name of (E)-5-hydroxy-2-propan-2-ylhex-3-enoic acid?
The IUPAC name of (E)-5-hydroxy-2-propan-2-ylhex-3-enoic acid (CID 126596503) is (E)-5-hydroxy-2-propan-2-ylhex-3-enoic acid.
What is the SMILES notation for (E)-5-hydroxy-2-propan-2-ylhex-3-enoic acid?
The canonical SMILES for (E)-5-hydroxy-2-propan-2-ylhex-3-enoic acid is CC(O)/C=C/C(C(=O)O)C(C)C.
What is the InChIKey of (E)-5-hydroxy-2-propan-2-ylhex-3-enoic acid?
The InChIKey is MIEBAGLJIUGBCY-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H16O3/c1-6(2)8(9(11)12)5-4-7(3)10/h4-8,10H,1-3H3,(H,11,12)/b5-4+.
What are the key properties of (E)-5-hydroxy-2-propan-2-ylhex-3-enoic acid?
(E)-5-hydroxy-2-propan-2-ylhex-3-enoic acid has a molecular weight of 172.22 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-hydroxy-2-propan-2-ylhex-3-enoic acid is sourced from PubChem (CID 126596503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).