(2E)-2-ethylidene-5-hydroxyhexanoic acid

C8H14O3 — CID 87271164

IUPAC(2E)-2-ethylidene-5-hydroxyhexanoic acid
SMILESC/C=C(\CCC(C)O)C(=O)O
InChIInChI=1S/C8H14O3/c1-3-7(8(10)11)5-4-6(2)9/h3,6,9H,4-5H2,1-2H3,(H,10,11)/b7-3+
InChIKeyXZZIGXQLETVUSU-XVNBXDOJSA-N
MW158.20 g/mol
LogP1.18
Rot. Bonds4

About (2E)-2-ethylidene-5-hydroxyhexanoic acid

(2E)-2-ethylidene-5-hydroxyhexanoic acid (PubChem CID 87271164) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is (2E)-2-ethylidene-5-hydroxyhexanoic acid.

Molecular Properties

Compound Name(2E)-2-ethylidene-5-hydroxyhexanoic acid
PubChem CID87271164
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name(2E)-2-ethylidene-5-hydroxyhexanoic acid
SMILESC/C=C(\CCC(C)O)C(=O)O
InChIInChI=1S/C8H14O3/c1-3-7(8(10)11)5-4-6(2)9/h3,6,9H,4-5H2,1-2H3,(H,10,11)/b7-3+
InChIKeyXZZIGXQLETVUSU-XVNBXDOJSA-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

2,8-dihydroxynonan-5-one
CID 174799972
hexanedioic acid;hexane-2,5-diol
CID 160536258
(5S)-5-hydroxyhexan-2-one
CID 11491928
(Z,2E)-2-ethylidenehept-5-enoic acid
CID 101190230
5-hydroxy-2-oxohexanal
CID 54288089
acetic acid;hexane-2,5-diol
CID 71365730
2,10-dihydroxyundecan-6-one
CID 56979503
(7R)-7-hydroxy-2-methylideneoctanoic acid
CID 158070673
2-ethylidene-8-hydroxyoctanoic acid
CID 123361618
20-hydroxyhenicosanoic acid
CID 19591814
19-hydroxyicosanoic acid
CID 14535566
(2Z)-2-ethylideneicosanoic acid
CID 130276561

Frequently Asked Questions

What is the IUPAC name of (2E)-2-ethylidene-5-hydroxyhexanoic acid?
The IUPAC name of (2E)-2-ethylidene-5-hydroxyhexanoic acid (CID 87271164) is (2E)-2-ethylidene-5-hydroxyhexanoic acid.
What is the SMILES notation for (2E)-2-ethylidene-5-hydroxyhexanoic acid?
The canonical SMILES for (2E)-2-ethylidene-5-hydroxyhexanoic acid is C/C=C(\CCC(C)O)C(=O)O.
What is the InChIKey of (2E)-2-ethylidene-5-hydroxyhexanoic acid?
The InChIKey is XZZIGXQLETVUSU-XVNBXDOJSA-N. The full InChI is InChI=1S/C8H14O3/c1-3-7(8(10)11)5-4-6(2)9/h3,6,9H,4-5H2,1-2H3,(H,10,11)/b7-3+.
What are the key properties of (2E)-2-ethylidene-5-hydroxyhexanoic acid?
(2E)-2-ethylidene-5-hydroxyhexanoic 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 (2E)-2-ethylidene-5-hydroxyhexanoic acid is sourced from PubChem (CID 87271164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).