5-hydroxy-3-(2-hydroxypropyl)-2-methylhex-2-enoic acid

C10H18O4 — CID 19697270

IUPAC5-hydroxy-3-(2-hydroxypropyl)-2-methylhex-2-enoic acid
SMILESCC(C(=O)O)=C(CC(C)O)CC(C)O
InChIInChI=1S/C10H18O4/c1-6(11)4-9(5-7(2)12)8(3)10(13)14/h6-7,11-12H,4-5H2,1-3H3,(H,13,14)
InChIKeyASDAGPOOCCMSKB-UHFFFAOYSA-N
MW202.25 g/mol
LogP0.93
Rot. Bonds5

About 5-hydroxy-3-(2-hydroxypropyl)-2-methylhex-2-enoic acid

5-hydroxy-3-(2-hydroxypropyl)-2-methylhex-2-enoic acid (PubChem CID 19697270) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 5-hydroxy-3-(2-hydroxypropyl)-2-methylhex-2-enoic acid.

Molecular Properties

Compound Name5-hydroxy-3-(2-hydroxypropyl)-2-methylhex-2-enoic acid
PubChem CID19697270
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name5-hydroxy-3-(2-hydroxypropyl)-2-methylhex-2-enoic acid
SMILESCC(C(=O)O)=C(CC(C)O)CC(C)O
InChIInChI=1S/C10H18O4/c1-6(11)4-9(5-7(2)12)8(3)10(13)14/h6-7,11-12H,4-5H2,1-3H3,(H,13,14)
InChIKeyASDAGPOOCCMSKB-UHFFFAOYSA-N
XLogP0.93
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-5-hydroxy-2-methylhex-2-enoic acid
CID 87964259
CID 90459779
CID 90459779
5,6-dihydroxy-2,3-dimethylhept-2-enoic acid
CID 91255749
2,3-dimethylbut-2-enoic acid;propan-2-ol;zirconium
CID 87234043
sodium;hydride;(3S)-3-hydroxybutanoic acid
CID 173289884
(Z)-2,3-dimethylbut-2-enedioic acid
CID 88647549
acetic acid;bis(butan-2-ol)
CID 139558658
acetic acid;hexane-2,5-diol
CID 71365730
(E,5R)-5-hydroxy-2-methylhex-2-enoic acid
CID 55302737
2-ethyl-3-(2-hydroxypropyl)but-2-enedioic acid
CID 54536514
formic acid;4-hydroxy-2-oxopentanoic acid
CID 159880121
(Z,6R)-2-amino-6-hydroxyhept-2-en-4-one
CID 55285585

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3-(2-hydroxypropyl)-2-methylhex-2-enoic acid?
The IUPAC name of 5-hydroxy-3-(2-hydroxypropyl)-2-methylhex-2-enoic acid (CID 19697270) is 5-hydroxy-3-(2-hydroxypropyl)-2-methylhex-2-enoic acid.
What is the SMILES notation for 5-hydroxy-3-(2-hydroxypropyl)-2-methylhex-2-enoic acid?
The canonical SMILES for 5-hydroxy-3-(2-hydroxypropyl)-2-methylhex-2-enoic acid is CC(C(=O)O)=C(CC(C)O)CC(C)O.
What is the InChIKey of 5-hydroxy-3-(2-hydroxypropyl)-2-methylhex-2-enoic acid?
The InChIKey is ASDAGPOOCCMSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-6(11)4-9(5-7(2)12)8(3)10(13)14/h6-7,11-12H,4-5H2,1-3H3,(H,13,14).
What are the key properties of 5-hydroxy-3-(2-hydroxypropyl)-2-methylhex-2-enoic acid?
5-hydroxy-3-(2-hydroxypropyl)-2-methylhex-2-enoic acid has a molecular weight of 202.25 g/mol, XLogP of 0.93, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3-(2-hydroxypropyl)-2-methylhex-2-enoic acid is sourced from PubChem (CID 19697270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).