5,12-dimethyl-1-oxacyclododec-6-en-2-one

C13H22O2 — CID 162413743

IUPAC5,12-dimethyl-1-oxacyclododec-6-en-2-one
SMILESCC1C=CCCCCC(C)OC(=O)CC1
InChIInChI=1S/C13H22O2/c1-11-7-5-3-4-6-8-12(2)15-13(14)10-9-11/h5,7,11-12H,3-4,6,8-10H2,1-2H3
InChIKeyNNVINKOGSJJNNA-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.46
Rot. Bonds

About 5,12-dimethyl-1-oxacyclododec-6-en-2-one

5,12-dimethyl-1-oxacyclododec-6-en-2-one (PubChem CID 162413743) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 5,12-dimethyl-1-oxacyclododec-6-en-2-one.

Molecular Properties

Compound Name5,12-dimethyl-1-oxacyclododec-6-en-2-one
PubChem CID162413743
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name5,12-dimethyl-1-oxacyclododec-6-en-2-one
SMILESCC1C=CCCCCC(C)OC(=O)CC1
InChIInChI=1S/C13H22O2/c1-11-7-5-3-4-6-8-12(2)15-13(14)10-9-11/h5,7,11-12H,3-4,6,8-10H2,1-2H3
InChIKeyNNVINKOGSJJNNA-UHFFFAOYSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Citronellyl butyrate
CID 8835
Hexanoic acid, 3,7-dimethyl-6-octen-1-yl ester
CID 114416
Citronellyl valerate
CID 61416
Citronellyl isovalerate
CID 111440
3-Cyclohexenylmethyl 3-cyclohexenecarboxylate
CID 17465
3-Cyclohexene-1-carboxylic acid, ethyl ester
CID 85803
2-Cyclopentene-1-acetic acid, ethyl ester
CID 10877336
2-Cyclopentene-1-acetic acid, cyclohexyl ester
CID 103376
2-Cyclopentene-1-acetic acid, 2-ethylbutyl ester
CID 21149847
Oxacyclopentadec-10-en-2-one, 13-methyl-
CID 56842685
3,7-Dimethyloct-6-enyl 2-methylbutyrate
CID 3020680
3-Cyclohexene-1-carboxylic acid, 2-ethylhexyl ester
CID 112639

Frequently Asked Questions

What is the IUPAC name of 5,12-dimethyl-1-oxacyclododec-6-en-2-one?
The IUPAC name of 5,12-dimethyl-1-oxacyclododec-6-en-2-one (CID 162413743) is 5,12-dimethyl-1-oxacyclododec-6-en-2-one.
What is the SMILES notation for 5,12-dimethyl-1-oxacyclododec-6-en-2-one?
The canonical SMILES for 5,12-dimethyl-1-oxacyclododec-6-en-2-one is CC1C=CCCCCC(C)OC(=O)CC1.
What is the InChIKey of 5,12-dimethyl-1-oxacyclododec-6-en-2-one?
The InChIKey is NNVINKOGSJJNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-11-7-5-3-4-6-8-12(2)15-13(14)10-9-11/h5,7,11-12H,3-4,6,8-10H2,1-2H3.
What are the key properties of 5,12-dimethyl-1-oxacyclododec-6-en-2-one?
5,12-dimethyl-1-oxacyclododec-6-en-2-one has a molecular weight of 210.32 g/mol, XLogP of 3.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12-dimethyl-1-oxacyclododec-6-en-2-one is sourced from PubChem (CID 162413743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).