4-[1-(2-pentan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one

C15H24O3 — CID 54034791

IUPAC4-[1-(2-pentan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one
SMILESCCCC(C)C1(C2(C=CC(C)=O)CC2)OCCO1
InChIInChI=1S/C15H24O3/c1-4-5-12(2)15(17-10-11-18-15)14(8-9-14)7-6-13(3)16/h6-7,12H,4-5,8-11H2,1-3H3
InChIKeyLIDLTNVDCWGJBS-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.09
Rot. Bonds6

About 4-[1-(2-pentan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one

4-[1-(2-pentan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one (PubChem CID 54034791) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 4-[1-(2-pentan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one.

Molecular Properties

Compound Name4-[1-(2-pentan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one
PubChem CID54034791
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name4-[1-(2-pentan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one
SMILESCCCC(C)C1(C2(C=CC(C)=O)CC2)OCCO1
InChIInChI=1S/C15H24O3/c1-4-5-12(2)15(17-10-11-18-15)14(8-9-14)7-6-13(3)16/h6-7,12H,4-5,8-11H2,1-3H3
InChIKeyLIDLTNVDCWGJBS-UHFFFAOYSA-N
XLogP3.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2-Methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-2-enylcyclohexa-2,5-dien-1-one
CID 139249586
(E)-4-[1-(2-hexyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one
CID 22042295
(E)-4-[1-(2-butyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one
CID 22042391
(E)-4-[1-(2-propyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one
CID 22042437
(E)-4-[1-(2-Methyl-1,3-dioxolan-2-yl)cyclopropyl]-3-buten-2-one
CID 22042477
(E)-4-[1-(2-pentyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one
CID 22042492
4-[1-(2-Methyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one
CID 53716016
4-[1-(2-Hexan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one
CID 54513810
Methyl 3-[1-(2-hexan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]prop-2-enoate
CID 57043094
methyl (E)-3-[1-(2-pentyl-1,3-dioxolan-2-yl)cyclopropyl]prop-2-enoate
CID 69650387
Methyl 3-[1-(2-pentyl-1,3-dioxolan-2-yl)cyclopropyl]prop-2-enoate
CID 69650390
4-[1-(2-Hexyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one
CID 69650456

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-pentan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one?
The IUPAC name of 4-[1-(2-pentan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one (CID 54034791) is 4-[1-(2-pentan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one.
What is the SMILES notation for 4-[1-(2-pentan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one?
The canonical SMILES for 4-[1-(2-pentan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one is CCCC(C)C1(C2(C=CC(C)=O)CC2)OCCO1.
What is the InChIKey of 4-[1-(2-pentan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one?
The InChIKey is LIDLTNVDCWGJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-4-5-12(2)15(17-10-11-18-15)14(8-9-14)7-6-13(3)16/h6-7,12H,4-5,8-11H2,1-3H3.
What are the key properties of 4-[1-(2-pentan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one?
4-[1-(2-pentan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one has a molecular weight of 252.35 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-pentan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one is sourced from PubChem (CID 54034791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).