1-(3,4-dihydro-2H-pyran-6-yl)-2-methylideneoctan-1-one

C14H22O2 — CID 25223925

IUPAC1-(3,4-dihydro-2H-pyran-6-yl)-2-methylideneoctan-1-one
SMILESC=C(CCCCCC)C(=O)C1=CCCCO1
InChIInChI=1S/C14H22O2/c1-3-4-5-6-9-12(2)14(15)13-10-7-8-11-16-13/h10H,2-9,11H2,1H3
InChIKeyOAOBBDWYYWNNIW-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.78
Rot. Bonds7

About 1-(3,4-dihydro-2H-pyran-6-yl)-2-methylideneoctan-1-one

1-(3,4-dihydro-2H-pyran-6-yl)-2-methylideneoctan-1-one (PubChem CID 25223925) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-pyran-6-yl)-2-methylideneoctan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-pyran-6-yl)-2-methylideneoctan-1-one
PubChem CID25223925
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name1-(3,4-dihydro-2H-pyran-6-yl)-2-methylideneoctan-1-one
SMILESC=C(CCCCCC)C(=O)C1=CCCCO1
InChIInChI=1S/C14H22O2/c1-3-4-5-6-9-12(2)14(15)13-10-7-8-11-16-13/h10H,2-9,11H2,1H3
InChIKeyOAOBBDWYYWNNIW-UHFFFAOYSA-N
XLogP3.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Decylubiquinone
CID 2971
5-O-Methylembelin
CID 171489
Irisquinone
CID 5318483
Primin
CID 84800
Sorgoleone
CID 6475682
Pallasone A
CID 5928229
3(2H)-Furanone, 5-methyl-2-octyl-
CID 529383
2-Hydroxy-5-methoxy-3-tridecylcyclohexa-2,5-diene-1,4-dione
CID 167846
3(2H)-Furanone, 2-hexyl-5-methyl-
CID 566912
2-Methoxy-6-undecyl-1,4-benzoquinone
CID 44559530
3-Hexadecyl-2-hydroxy-5-methoxy-2,5-cyclohexadiene-1,4-dione
CID 5318477
2-Methoxy-6-pentadecylcyclohexa-2,5-diene-1,4-dione
CID 71345494

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-pyran-6-yl)-2-methylideneoctan-1-one?
The IUPAC name of 1-(3,4-dihydro-2H-pyran-6-yl)-2-methylideneoctan-1-one (CID 25223925) is 1-(3,4-dihydro-2H-pyran-6-yl)-2-methylideneoctan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-2H-pyran-6-yl)-2-methylideneoctan-1-one?
The canonical SMILES for 1-(3,4-dihydro-2H-pyran-6-yl)-2-methylideneoctan-1-one is C=C(CCCCCC)C(=O)C1=CCCCO1.
What is the InChIKey of 1-(3,4-dihydro-2H-pyran-6-yl)-2-methylideneoctan-1-one?
The InChIKey is OAOBBDWYYWNNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-3-4-5-6-9-12(2)14(15)13-10-7-8-11-16-13/h10H,2-9,11H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-pyran-6-yl)-2-methylideneoctan-1-one?
1-(3,4-dihydro-2H-pyran-6-yl)-2-methylideneoctan-1-one has a molecular weight of 222.33 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-pyran-6-yl)-2-methylideneoctan-1-one is sourced from PubChem (CID 25223925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).