2,2-dimethyl-6-(2-oxododec-11-enyl)-1,3-dioxin-4-one

C18H28O4 — CID 11483654

IUPAC2,2-dimethyl-6-(2-oxododec-11-enyl)-1,3-dioxin-4-one
SMILESC=CCCCCCCCCC(=O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C18H28O4/c1-4-5-6-7-8-9-10-11-12-15(19)13-16-14-17(20)22-18(2,3)21-16/h4,14H,1,5-13H2,2-3H3
InChIKeyAOSOQHXJECRCBC-UHFFFAOYSA-N
MW308.42 g/mol
LogP4.45
Rot. Bonds11

About 2,2-dimethyl-6-(2-oxododec-11-enyl)-1,3-dioxin-4-one

2,2-dimethyl-6-(2-oxododec-11-enyl)-1,3-dioxin-4-one (PubChem CID 11483654) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is 2,2-dimethyl-6-(2-oxododec-11-enyl)-1,3-dioxin-4-one.

Molecular Properties

Compound Name2,2-dimethyl-6-(2-oxododec-11-enyl)-1,3-dioxin-4-one
PubChem CID11483654
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name2,2-dimethyl-6-(2-oxododec-11-enyl)-1,3-dioxin-4-one
SMILESC=CCCCCCCCCC(=O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C18H28O4/c1-4-5-6-7-8-9-10-11-12-15(19)13-16-14-17(20)22-18(2,3)21-16/h4,14H,1,5-13H2,2-3H3
InChIKeyAOSOQHXJECRCBC-UHFFFAOYSA-N
XLogP4.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Tetraketide pyrone
CID 44237388
4-Hydroxy-6-(2-oxotridecyl)pyran-2-one
CID 85908104
4-Hydroxy-6-(2-oxohenicosyl)pyran-2-one
CID 86020589
4-Hydroxy-6-(2-oxoheptadecyl)pyran-2-one
CID 86583423
4-Hydroxy-6-(2-oxononadecyl)pyran-2-one
CID 86583424
4-Hydroxy-6-(2-oxoundec-10-en-1-yl)pyran-2-one
CID 91825625
2,2-Dimethyl-6-(2-oxooctyl)-1,3-dioxin-4-one
CID 11482213
methyl (E)-12,12-diethoxy-9-oxododec-10-enoate
CID 13158015
1-(2,2-Dimethyl-6-oxo-1,3-dioxin-4-yl)pentane-2,4-dione
CID 45103272
2,2-Dimethyl-6-(5-methoxycarbonylpentyl)-4h-1,3-dioxin-4-one
CID 85939851
4-hydroxy-6-(2-oxoundecyl)-2H-pyran-2-one
CID 86009384
4-Hydroxy-6-(2'-oxopentacosyl)-2-pyrone
CID 101876645

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(2-oxododec-11-enyl)-1,3-dioxin-4-one?
The IUPAC name of 2,2-dimethyl-6-(2-oxododec-11-enyl)-1,3-dioxin-4-one (CID 11483654) is 2,2-dimethyl-6-(2-oxododec-11-enyl)-1,3-dioxin-4-one.
What is the SMILES notation for 2,2-dimethyl-6-(2-oxododec-11-enyl)-1,3-dioxin-4-one?
The canonical SMILES for 2,2-dimethyl-6-(2-oxododec-11-enyl)-1,3-dioxin-4-one is C=CCCCCCCCCC(=O)CC1=CC(=O)OC(C)(C)O1.
What is the InChIKey of 2,2-dimethyl-6-(2-oxododec-11-enyl)-1,3-dioxin-4-one?
The InChIKey is AOSOQHXJECRCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-4-5-6-7-8-9-10-11-12-15(19)13-16-14-17(20)22-18(2,3)21-16/h4,14H,1,5-13H2,2-3H3.
What are the key properties of 2,2-dimethyl-6-(2-oxododec-11-enyl)-1,3-dioxin-4-one?
2,2-dimethyl-6-(2-oxododec-11-enyl)-1,3-dioxin-4-one has a molecular weight of 308.42 g/mol, XLogP of 4.45, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(2-oxododec-11-enyl)-1,3-dioxin-4-one is sourced from PubChem (CID 11483654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).