(Z)-6-methyl-6-(3-methyl-2H-pyran-6-yl)hept-3-en-2-one

C14H20O2 — CID 13173661

IUPAC(Z)-6-methyl-6-(3-methyl-2H-pyran-6-yl)hept-3-en-2-one
SMILESCC(=O)/C=C\CC(C)(C)C1=CC=C(C)CO1
InChIInChI=1S/C14H20O2/c1-11-7-8-13(16-10-11)14(3,4)9-5-6-12(2)15/h5-8H,9-10H2,1-4H3/b6-5-
InChIKeyATGBJMLAUQKLRX-WAYWQWQTSA-N
MW220.31 g/mol
LogP3.41
Rot. Bonds4

About (Z)-6-methyl-6-(3-methyl-2H-pyran-6-yl)hept-3-en-2-one

(Z)-6-methyl-6-(3-methyl-2H-pyran-6-yl)hept-3-en-2-one (PubChem CID 13173661) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (Z)-6-methyl-6-(3-methyl-2H-pyran-6-yl)hept-3-en-2-one.

Molecular Properties

Compound Name(Z)-6-methyl-6-(3-methyl-2H-pyran-6-yl)hept-3-en-2-one
PubChem CID13173661
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(Z)-6-methyl-6-(3-methyl-2H-pyran-6-yl)hept-3-en-2-one
SMILESCC(=O)/C=C\CC(C)(C)C1=CC=C(C)CO1
InChIInChI=1S/C14H20O2/c1-11-7-8-13(16-10-11)14(3,4)9-5-6-12(2)15/h5-8H,9-10H2,1-4H3/b6-5-
InChIKeyATGBJMLAUQKLRX-WAYWQWQTSA-N
XLogP3.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.41
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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Related Compounds

4-tert-Butyl-5-methoxy-o-benzoquinone
CID 354846
2-Ethoxymethyl-3,4,4-trimethylcyclohexa-2,5-dienone
CID 21580154
1-(2,6-dimethyl-2H-pyran-5-yl)ethanone
CID 12500718
4-Methoxy-6-methylidenecyclohexa-2,4-dien-1-one
CID 49842553
(6Z)-3-methoxy-6-(3-methylbut-2-enylidene)cyclohexa-2,4-dien-1-one
CID 134876283
4-Methoxy-2,6,6-trimethylcyclohexa-2,4-dien-1-one
CID 13244188
2H-cyclohepta[b]pyran-7-one
CID 14935104
4-Butoxy-3,6-dimethylcyclohexa-3,5-diene-1,2-dione
CID 17970147
(E)-4-(3,6-dihydro-2H-pyran-4-yl)but-3-en-2-one
CID 18689527
4-Ethoxycyclohexa-2,4-dien-1-one
CID 23162256
(E)-oct-4-en-3-one;2H-pyran
CID 23337716
4-(3,6-dihydro-2H-pyran-4-yl)but-3-en-2-one
CID 53916810

Frequently Asked Questions

What is the IUPAC name of (Z)-6-methyl-6-(3-methyl-2H-pyran-6-yl)hept-3-en-2-one?
The IUPAC name of (Z)-6-methyl-6-(3-methyl-2H-pyran-6-yl)hept-3-en-2-one (CID 13173661) is (Z)-6-methyl-6-(3-methyl-2H-pyran-6-yl)hept-3-en-2-one.
What is the SMILES notation for (Z)-6-methyl-6-(3-methyl-2H-pyran-6-yl)hept-3-en-2-one?
The canonical SMILES for (Z)-6-methyl-6-(3-methyl-2H-pyran-6-yl)hept-3-en-2-one is CC(=O)/C=C\CC(C)(C)C1=CC=C(C)CO1.
What is the InChIKey of (Z)-6-methyl-6-(3-methyl-2H-pyran-6-yl)hept-3-en-2-one?
The InChIKey is ATGBJMLAUQKLRX-WAYWQWQTSA-N. The full InChI is InChI=1S/C14H20O2/c1-11-7-8-13(16-10-11)14(3,4)9-5-6-12(2)15/h5-8H,9-10H2,1-4H3/b6-5-.
What are the key properties of (Z)-6-methyl-6-(3-methyl-2H-pyran-6-yl)hept-3-en-2-one?
(Z)-6-methyl-6-(3-methyl-2H-pyran-6-yl)hept-3-en-2-one has a molecular weight of 220.31 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-methyl-6-(3-methyl-2H-pyran-6-yl)hept-3-en-2-one is sourced from PubChem (CID 13173661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).