(E)-5-[2-methyl-5-(2-methylpropyl)oxolan-2-yl]pent-3-en-2-one

C14H24O2 — CID 134899459

IUPAC(E)-5-[2-methyl-5-(2-methylpropyl)oxolan-2-yl]pent-3-en-2-one
SMILESCC(=O)/C=C/CC1(C)CCC(CC(C)C)O1
InChIInChI=1S/C14H24O2/c1-11(2)10-13-7-9-14(4,16-13)8-5-6-12(3)15/h5-6,11,13H,7-10H2,1-4H3/b6-5+
InChIKeyTYQNBTYTYZWIEP-AATRIKPKSA-N
MW224.34 g/mol
LogP3.51
Rot. Bonds5

About (E)-5-[2-methyl-5-(2-methylpropyl)oxolan-2-yl]pent-3-en-2-one

(E)-5-[2-methyl-5-(2-methylpropyl)oxolan-2-yl]pent-3-en-2-one (PubChem CID 134899459) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is (E)-5-[2-methyl-5-(2-methylpropyl)oxolan-2-yl]pent-3-en-2-one.

Molecular Properties

Compound Name(E)-5-[2-methyl-5-(2-methylpropyl)oxolan-2-yl]pent-3-en-2-one
PubChem CID134899459
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name(E)-5-[2-methyl-5-(2-methylpropyl)oxolan-2-yl]pent-3-en-2-one
SMILESCC(=O)/C=C/CC1(C)CCC(CC(C)C)O1
InChIInChI=1S/C14H24O2/c1-11(2)10-13-7-9-14(4,16-13)8-5-6-12(3)15/h5-6,11,13H,7-10H2,1-4H3/b6-5+
InChIKeyTYQNBTYTYZWIEP-AATRIKPKSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-5-[2-methyl-5-(2-methylpropyl)oxolan-2-yl]pent-3-en-2-one?
The IUPAC name of (E)-5-[2-methyl-5-(2-methylpropyl)oxolan-2-yl]pent-3-en-2-one (CID 134899459) is (E)-5-[2-methyl-5-(2-methylpropyl)oxolan-2-yl]pent-3-en-2-one.
What is the SMILES notation for (E)-5-[2-methyl-5-(2-methylpropyl)oxolan-2-yl]pent-3-en-2-one?
The canonical SMILES for (E)-5-[2-methyl-5-(2-methylpropyl)oxolan-2-yl]pent-3-en-2-one is CC(=O)/C=C/CC1(C)CCC(CC(C)C)O1.
What is the InChIKey of (E)-5-[2-methyl-5-(2-methylpropyl)oxolan-2-yl]pent-3-en-2-one?
The InChIKey is TYQNBTYTYZWIEP-AATRIKPKSA-N. The full InChI is InChI=1S/C14H24O2/c1-11(2)10-13-7-9-14(4,16-13)8-5-6-12(3)15/h5-6,11,13H,7-10H2,1-4H3/b6-5+.
What are the key properties of (E)-5-[2-methyl-5-(2-methylpropyl)oxolan-2-yl]pent-3-en-2-one?
(E)-5-[2-methyl-5-(2-methylpropyl)oxolan-2-yl]pent-3-en-2-one has a molecular weight of 224.34 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[2-methyl-5-(2-methylpropyl)oxolan-2-yl]pent-3-en-2-one is sourced from PubChem (CID 134899459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).