2-hexyl-3-hydroxy-5-(oxan-2-yloxy)non-8-enoic acid

C20H36O5 — CID 19794737

IUPAC2-hexyl-3-hydroxy-5-(oxan-2-yloxy)non-8-enoic acid
SMILESC=CCCC(CC(O)C(CCCCCC)C(=O)O)OC1CCCCO1
InChIInChI=1S/C20H36O5/c1-3-5-7-8-12-17(20(22)23)18(21)15-16(11-6-4-2)25-19-13-9-10-14-24-19/h4,16-19,21H,2-3,5-15H2,1H3,(H,22,23)
InChIKeyRPQVTRQMZUOWNF-UHFFFAOYSA-N
MW356.50 g/mol
LogP4.29
Rot. Bonds14

About 2-hexyl-3-hydroxy-5-(oxan-2-yloxy)non-8-enoic acid

2-hexyl-3-hydroxy-5-(oxan-2-yloxy)non-8-enoic acid (PubChem CID 19794737) has the molecular formula C20H36O5 and a molecular weight of 356.50 g/mol. Its IUPAC name is 2-hexyl-3-hydroxy-5-(oxan-2-yloxy)non-8-enoic acid.

Molecular Properties

Compound Name2-hexyl-3-hydroxy-5-(oxan-2-yloxy)non-8-enoic acid
PubChem CID19794737
Molecular FormulaC20H36O5
Molecular Weight356.50 g/mol
Exact Mass356.26
IUPAC Name2-hexyl-3-hydroxy-5-(oxan-2-yloxy)non-8-enoic acid
SMILESC=CCCC(CC(O)C(CCCCCC)C(=O)O)OC1CCCCO1
InChIInChI=1S/C20H36O5/c1-3-5-7-8-12-17(20(22)23)18(21)15-16(11-6-4-2)25-19-13-9-10-14-24-19/h4,16-19,21H,2-3,5-15H2,1H3,(H,22,23)
InChIKeyRPQVTRQMZUOWNF-UHFFFAOYSA-N
XLogP4.29
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

alpha,alpha'-Trehalose 6-mycolate
CID 44176383
Lyngbouilloside
CID 10371085
L-idopyranose 6-monomycolate
CID 5288450
(E,2R,4R)-2-((2S,3S,4S,5S)-2,4-Dihydroxy-3,5-dimethyl-6-((2S)-3-oxopentan-2-yl)oxan-2-yl)-4,6-dimethyl-non-6-en-3-one
CID 6443151
Denticulatin B
CID 6443153
alpha,alpha'-Trehalose 6,6'-bismycolate
CID 44176384
(5Z,9 alpha)-9,11-Dihydroxy-15-oxothrombox-5-en-1-oic acid
CID 6443579
(E,2R,4R)-2-[(2S,3S,4S,5R,6R)-2,4-dihydroxy-3,5-dimethyl-6-[(2S)-3-oxopentan-2-yl]oxan-2-yl]-4,6-dimethylnon-6-en-3-one
CID 10340724
(1S,7S,8R,11S,13R)-1,7-dihydroxy-13-[(3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-5,8-dimethyl-5-[(3E,5E)-octa-3,5-dienyl]-4,15-dioxabicyclo[9.3.1]pentadecan-3-one
CID 139585502
(E,2S,4R)-2-[(2S,3S,4S,5R,6S)-2,4-dihydroxy-3,5-dimethyl-6-[(2S)-3-oxopentan-2-yl]oxan-2-yl]-4,6-dimethylnon-6-en-3-one
CID 163015916
(E,2R,4R)-2-[(2R,3S,4S,5R,6R)-2,4-dihydroxy-3,5-dimethyl-6-[(2S)-3-oxopentan-2-yl]oxan-2-yl]-4,6-dimethylnon-6-en-3-one
CID 165365141
(E,2R,4R)-2-[(2S,3S,4S,5R,6R)-2,4-dihydroxy-3,5-dimethyl-6-[(2R)-3-oxopentan-2-yl]oxan-2-yl]-4,6-dimethylnon-6-en-3-one
CID 134720788

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-3-hydroxy-5-(oxan-2-yloxy)non-8-enoic acid?
The IUPAC name of 2-hexyl-3-hydroxy-5-(oxan-2-yloxy)non-8-enoic acid (CID 19794737) is 2-hexyl-3-hydroxy-5-(oxan-2-yloxy)non-8-enoic acid.
What is the SMILES notation for 2-hexyl-3-hydroxy-5-(oxan-2-yloxy)non-8-enoic acid?
The canonical SMILES for 2-hexyl-3-hydroxy-5-(oxan-2-yloxy)non-8-enoic acid is C=CCCC(CC(O)C(CCCCCC)C(=O)O)OC1CCCCO1.
What is the InChIKey of 2-hexyl-3-hydroxy-5-(oxan-2-yloxy)non-8-enoic acid?
The InChIKey is RPQVTRQMZUOWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O5/c1-3-5-7-8-12-17(20(22)23)18(21)15-16(11-6-4-2)25-19-13-9-10-14-24-19/h4,16-19,21H,2-3,5-15H2,1H3,(H,22,23).
What are the key properties of 2-hexyl-3-hydroxy-5-(oxan-2-yloxy)non-8-enoic acid?
2-hexyl-3-hydroxy-5-(oxan-2-yloxy)non-8-enoic acid has a molecular weight of 356.50 g/mol, XLogP of 4.29, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-3-hydroxy-5-(oxan-2-yloxy)non-8-enoic acid is sourced from PubChem (CID 19794737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).