(E)-1-(3,4-dihydro-2H-pyran-6-yl)-4-methylpent-2-en-1-one

C11H16O2 — CID 91982400

IUPAC(E)-1-(3,4-dihydro-2H-pyran-6-yl)-4-methylpent-2-en-1-one
SMILESCC(C)/C=C/C(=O)C1=CCCCO1
InChIInChI=1S/C11H16O2/c1-9(2)6-7-10(12)11-5-3-4-8-13-11/h5-7,9H,3-4,8H2,1-2H3/b7-6+
InChIKeyDVLJFIKLZRLNLF-VOTSOKGWSA-N
MW180.25 g/mol
LogP2.46
Rot. Bonds3

About (E)-1-(3,4-dihydro-2H-pyran-6-yl)-4-methylpent-2-en-1-one

(E)-1-(3,4-dihydro-2H-pyran-6-yl)-4-methylpent-2-en-1-one (PubChem CID 91982400) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (E)-1-(3,4-dihydro-2H-pyran-6-yl)-4-methylpent-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dihydro-2H-pyran-6-yl)-4-methylpent-2-en-1-one
PubChem CID91982400
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(E)-1-(3,4-dihydro-2H-pyran-6-yl)-4-methylpent-2-en-1-one
SMILESCC(C)/C=C/C(=O)C1=CCCCO1
InChIInChI=1S/C11H16O2/c1-9(2)6-7-10(12)11-5-3-4-8-13-11/h5-7,9H,3-4,8H2,1-2H3/b7-6+
InChIKeyDVLJFIKLZRLNLF-VOTSOKGWSA-N
XLogP2.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.46
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)-1-(3,4-dihydro-2H-pyran-6-yl)-4-methylpent-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dihydro-2H-pyran-6-yl)-4-methylpent-2-en-1-one (CID 91982400) is (E)-1-(3,4-dihydro-2H-pyran-6-yl)-4-methylpent-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dihydro-2H-pyran-6-yl)-4-methylpent-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dihydro-2H-pyran-6-yl)-4-methylpent-2-en-1-one is CC(C)/C=C/C(=O)C1=CCCCO1.
What is the InChIKey of (E)-1-(3,4-dihydro-2H-pyran-6-yl)-4-methylpent-2-en-1-one?
The InChIKey is DVLJFIKLZRLNLF-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H16O2/c1-9(2)6-7-10(12)11-5-3-4-8-13-11/h5-7,9H,3-4,8H2,1-2H3/b7-6+.
What are the key properties of (E)-1-(3,4-dihydro-2H-pyran-6-yl)-4-methylpent-2-en-1-one?
(E)-1-(3,4-dihydro-2H-pyran-6-yl)-4-methylpent-2-en-1-one has a molecular weight of 180.25 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dihydro-2H-pyran-6-yl)-4-methylpent-2-en-1-one is sourced from PubChem (CID 91982400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).