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

C17H28O2 — CID 135078290

IUPAC1-(3,4-dihydro-2H-pyran-6-yl)-2-methylideneundecan-1-one
SMILESC=C(CCCCCCCCC)C(=O)C1=CCCCO1
InChIInChI=1S/C17H28O2/c1-3-4-5-6-7-8-9-12-15(2)17(18)16-13-10-11-14-19-16/h13H,2-12,14H2,1H3
InChIKeyRBZYCQMCUQLAJC-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.95
Rot. Bonds10

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

1-(3,4-dihydro-2H-pyran-6-yl)-2-methylideneundecan-1-one (PubChem CID 135078290) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-pyran-6-yl)-2-methylideneundecan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-pyran-6-yl)-2-methylideneundecan-1-one
PubChem CID135078290
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name1-(3,4-dihydro-2H-pyran-6-yl)-2-methylideneundecan-1-one
SMILESC=C(CCCCCCCCC)C(=O)C1=CCCCO1
InChIInChI=1S/C17H28O2/c1-3-4-5-6-7-8-9-12-15(2)17(18)16-13-10-11-14-19-16/h13H,2-12,14H2,1H3
InChIKeyRBZYCQMCUQLAJC-UHFFFAOYSA-N
XLogP4.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.95
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

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CID 2971
Irisquinone
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Primin
CID 84800
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Sorgoleone
CID 6475682
3(2H)-Furanone, 5-methyl-2-octyl-
CID 529383
3(2H)-Furanone, 2-hexyl-5-methyl-
CID 566912
2-Hydroxy-5-methoxy-3-tridecylcyclohexa-2,5-diene-1,4-dione
CID 167846
Pallasone A
CID 5928229
2-Methoxy-6-undecyl-1,4-benzoquinone
CID 44559530
2-((2R)-2-(Acetyloxy)tridecyl)-6-methoxy-2,5-cyclohexadiene-1,4-dione
CID 46191017
3-Hexadecyl-2-hydroxy-5-methoxy-2,5-cyclohexadiene-1,4-dione
CID 5318477

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-pyran-6-yl)-2-methylideneundecan-1-one?
The IUPAC name of 1-(3,4-dihydro-2H-pyran-6-yl)-2-methylideneundecan-1-one (CID 135078290) is 1-(3,4-dihydro-2H-pyran-6-yl)-2-methylideneundecan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-2H-pyran-6-yl)-2-methylideneundecan-1-one?
The canonical SMILES for 1-(3,4-dihydro-2H-pyran-6-yl)-2-methylideneundecan-1-one is C=C(CCCCCCCCC)C(=O)C1=CCCCO1.
What is the InChIKey of 1-(3,4-dihydro-2H-pyran-6-yl)-2-methylideneundecan-1-one?
The InChIKey is RBZYCQMCUQLAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-3-4-5-6-7-8-9-12-15(2)17(18)16-13-10-11-14-19-16/h13H,2-12,14H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-pyran-6-yl)-2-methylideneundecan-1-one?
1-(3,4-dihydro-2H-pyran-6-yl)-2-methylideneundecan-1-one has a molecular weight of 264.41 g/mol, XLogP of 4.95, 10 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-methylideneundecan-1-one is sourced from PubChem (CID 135078290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).