3-butoxy-2-cyclohexyl-4-(1,3-dioxolan-4-yl)butanoic acid

C17H30O5 — CID 121415496

IUPAC3-butoxy-2-cyclohexyl-4-(1,3-dioxolan-4-yl)butanoic acid
SMILESCCCCOC(CC1COCO1)C(C(=O)O)C1CCCCC1
InChIInChI=1S/C17H30O5/c1-2-3-9-21-15(10-14-11-20-12-22-14)16(17(18)19)13-7-5-4-6-8-13/h13-16H,2-12H2,1H3,(H,18,19)
InChIKeyNIWNOODIFCGDRM-UHFFFAOYSA-N
MW314.42 g/mol
LogP3.22
Rot. Bonds9

About 3-butoxy-2-cyclohexyl-4-(1,3-dioxolan-4-yl)butanoic acid

3-butoxy-2-cyclohexyl-4-(1,3-dioxolan-4-yl)butanoic acid (PubChem CID 121415496) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is 3-butoxy-2-cyclohexyl-4-(1,3-dioxolan-4-yl)butanoic acid.

Molecular Properties

Compound Name3-butoxy-2-cyclohexyl-4-(1,3-dioxolan-4-yl)butanoic acid
PubChem CID121415496
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Name3-butoxy-2-cyclohexyl-4-(1,3-dioxolan-4-yl)butanoic acid
SMILESCCCCOC(CC1COCO1)C(C(=O)O)C1CCCCC1
InChIInChI=1S/C17H30O5/c1-2-3-9-21-15(10-14-11-20-12-22-14)16(17(18)19)13-7-5-4-6-8-13/h13-16H,2-12H2,1H3,(H,18,19)
InChIKeyNIWNOODIFCGDRM-UHFFFAOYSA-N
XLogP3.22
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-butoxy-2-cyclohexyl-4-(1,3-dioxolan-4-yl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-cyclohexyl-2-cyclopentyl-4-ethoxy-4-oxobutanoic acid
CID 150375972
butoxy(cyclohexyl)methanol
CID 89347064
4-(2-ethoxyhexyl)-1,3-dioxolane
CID 70292178
butyl (2R)-2-cyclopentyl-2-hydroxyacetate
CID 177105637
2,3-dicyclohexylbutanedioic acid;N-ethylethanamine
CID 174659539
2,3-dicyclopentylbutanedioic acid
CID 141323160
diethyl 2-cyclohexyl-3-cyclopentylbutanedioate
CID 22241844
(1R,2S)-2-butoxy-1-cyclopentylpropan-1-ol
CID 121465824
(2S)-2-cyclohexyl-3-methylbutanoic acid
CID 69470858
2-cyclopentyl-3-hydroxypentanoic acid
CID 141134348
(2R,3S)-2-cyclohexyl-3-hydroxybutanoic acid
CID 14660744
2-[(4-butoxybenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547412

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-2-cyclohexyl-4-(1,3-dioxolan-4-yl)butanoic acid?
The IUPAC name of 3-butoxy-2-cyclohexyl-4-(1,3-dioxolan-4-yl)butanoic acid (CID 121415496) is 3-butoxy-2-cyclohexyl-4-(1,3-dioxolan-4-yl)butanoic acid.
What is the SMILES notation for 3-butoxy-2-cyclohexyl-4-(1,3-dioxolan-4-yl)butanoic acid?
The canonical SMILES for 3-butoxy-2-cyclohexyl-4-(1,3-dioxolan-4-yl)butanoic acid is CCCCOC(CC1COCO1)C(C(=O)O)C1CCCCC1.
What is the InChIKey of 3-butoxy-2-cyclohexyl-4-(1,3-dioxolan-4-yl)butanoic acid?
The InChIKey is NIWNOODIFCGDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O5/c1-2-3-9-21-15(10-14-11-20-12-22-14)16(17(18)19)13-7-5-4-6-8-13/h13-16H,2-12H2,1H3,(H,18,19).
What are the key properties of 3-butoxy-2-cyclohexyl-4-(1,3-dioxolan-4-yl)butanoic acid?
3-butoxy-2-cyclohexyl-4-(1,3-dioxolan-4-yl)butanoic acid has a molecular weight of 314.42 g/mol, XLogP of 3.22, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-2-cyclohexyl-4-(1,3-dioxolan-4-yl)butanoic acid is sourced from PubChem (CID 121415496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).