1-(2-pentyl-1,3-dioxolan-2-yl)cyclopropane-1-carboxylic acid

C12H20O4 — CID 22042438

IUPAC1-(2-pentyl-1,3-dioxolan-2-yl)cyclopropane-1-carboxylic acid
SMILESCCCCCC1(C2(C(=O)O)CC2)OCCO1
InChIInChI=1S/C12H20O4/c1-2-3-4-5-12(15-8-9-16-12)11(6-7-11)10(13)14/h2-9H2,1H3,(H,13,14)
InChIKeyYXEXSYBSKCISFW-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.17
Rot. Bonds6

About 1-(2-pentyl-1,3-dioxolan-2-yl)cyclopropane-1-carboxylic acid

1-(2-pentyl-1,3-dioxolan-2-yl)cyclopropane-1-carboxylic acid (PubChem CID 22042438) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 1-(2-pentyl-1,3-dioxolan-2-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-pentyl-1,3-dioxolan-2-yl)cyclopropane-1-carboxylic acid
PubChem CID22042438
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name1-(2-pentyl-1,3-dioxolan-2-yl)cyclopropane-1-carboxylic acid
SMILESCCCCCC1(C2(C(=O)O)CC2)OCCO1
InChIInChI=1S/C12H20O4/c1-2-3-4-5-12(15-8-9-16-12)11(6-7-11)10(13)14/h2-9H2,1H3,(H,13,14)
InChIKeyYXEXSYBSKCISFW-UHFFFAOYSA-N
XLogP2.17
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-pentyl-1,3-dioxolan-2-yl)cyclopropane-1-carbaldehyde
CID 22042318
2-hexadecyl-1,3-dioxonane-2-carboxylic acid
CID 54368501
1-nonylcyclopropane-1-carboxylic acid
CID 54124337
methane;2-(2-nonyl-1,3-dioxolan-2-yl)acetic acid
CID 167558063
12-(2-nonyl-1,3-dioxolan-2-yl)dodecanoic acid
CID 123235392
2-[(Z)-hexadec-7-enyl]oxetane-2-carboxylic acid
CID 69411917
methyl 1-(2-pentyl-1,3-dioxol-2-yl)cyclopropane-1-carboxylate
CID 141007691
3-dodecyloxolane-3-carboxylic acid
CID 63402957
1-(2-nonyl-1,3-dioxolan-2-yl)propan-2-one
CID 21301805
2-heptyl-2-octyl-1,3-dioxolane
CID 89440490
2-dodecyl-2-heptyl-1,3-dioxolane
CID 89440443
1-(1-octylcyclopropyl)ethanone
CID 22042371

Frequently Asked Questions

What is the IUPAC name of 1-(2-pentyl-1,3-dioxolan-2-yl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(2-pentyl-1,3-dioxolan-2-yl)cyclopropane-1-carboxylic acid (CID 22042438) is 1-(2-pentyl-1,3-dioxolan-2-yl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(2-pentyl-1,3-dioxolan-2-yl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(2-pentyl-1,3-dioxolan-2-yl)cyclopropane-1-carboxylic acid is CCCCCC1(C2(C(=O)O)CC2)OCCO1.
What is the InChIKey of 1-(2-pentyl-1,3-dioxolan-2-yl)cyclopropane-1-carboxylic acid?
The InChIKey is YXEXSYBSKCISFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-2-3-4-5-12(15-8-9-16-12)11(6-7-11)10(13)14/h2-9H2,1H3,(H,13,14).
What are the key properties of 1-(2-pentyl-1,3-dioxolan-2-yl)cyclopropane-1-carboxylic acid?
1-(2-pentyl-1,3-dioxolan-2-yl)cyclopropane-1-carboxylic acid has a molecular weight of 228.29 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pentyl-1,3-dioxolan-2-yl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 22042438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).