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

C16H26O3 — CID 54513810

IUPAC4-[1-(2-hexan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one
SMILESCCCCC(C)C1(C2(C=CC(C)=O)CC2)OCCO1
InChIInChI=1S/C16H26O3/c1-4-5-6-13(2)16(18-11-12-19-16)15(9-10-15)8-7-14(3)17/h7-8,13H,4-6,9-12H2,1-3H3
InChIKeyYKZPXKDGFGFFID-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.48
Rot. Bonds7

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

4-[1-(2-hexan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one (PubChem CID 54513810) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is 4-[1-(2-hexan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one.

Molecular Properties

Compound Name4-[1-(2-hexan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one
PubChem CID54513810
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name4-[1-(2-hexan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one
SMILESCCCCC(C)C1(C2(C=CC(C)=O)CC2)OCCO1
InChIInChI=1S/C16H26O3/c1-4-5-6-13(2)16(18-11-12-19-16)15(9-10-15)8-7-14(3)17/h7-8,13H,4-6,9-12H2,1-3H3
InChIKeyYKZPXKDGFGFFID-UHFFFAOYSA-N
XLogP3.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[1-(2-hexan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one with MolForge

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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-Pentan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one
CID 54034791
Methyl 3-[1-(2-hexan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]prop-2-enoate
CID 57043094
Methyl 3-[1-(2-heptan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]prop-2-enoate
CID 57239598
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

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-hexan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one?
The IUPAC name of 4-[1-(2-hexan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one (CID 54513810) is 4-[1-(2-hexan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one.
What is the SMILES notation for 4-[1-(2-hexan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one?
The canonical SMILES for 4-[1-(2-hexan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one is CCCCC(C)C1(C2(C=CC(C)=O)CC2)OCCO1.
What is the InChIKey of 4-[1-(2-hexan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one?
The InChIKey is YKZPXKDGFGFFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-4-5-6-13(2)16(18-11-12-19-16)15(9-10-15)8-7-14(3)17/h7-8,13H,4-6,9-12H2,1-3H3.
What are the key properties of 4-[1-(2-hexan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one?
4-[1-(2-hexan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one has a molecular weight of 266.38 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-hexan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one is sourced from PubChem (CID 54513810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).