10-methyl-1,4,11-trioxaspiro[4.9]tetradec-7-en-12-one

C12H18O4 — CID 73121049

IUPAC10-methyl-1,4,11-trioxaspiro[4.9]tetradec-7-en-12-one
SMILESCC1CC=CCC2(CCC(=O)O1)OCCO2
InChIInChI=1S/C12H18O4/c1-10-4-2-3-6-12(14-8-9-15-12)7-5-11(13)16-10/h2-3,10H,4-9H2,1H3
InChIKeyPHTGUQKYPUIOFP-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.79
Rot. Bonds

About 10-methyl-1,4,11-trioxaspiro[4.9]tetradec-7-en-12-one

10-methyl-1,4,11-trioxaspiro[4.9]tetradec-7-en-12-one (PubChem CID 73121049) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 10-methyl-1,4,11-trioxaspiro[4.9]tetradec-7-en-12-one.

Molecular Properties

Compound Name10-methyl-1,4,11-trioxaspiro[4.9]tetradec-7-en-12-one
PubChem CID73121049
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name10-methyl-1,4,11-trioxaspiro[4.9]tetradec-7-en-12-one
SMILESCC1CC=CCC2(CCC(=O)O1)OCCO2
InChIInChI=1S/C12H18O4/c1-10-4-2-3-6-12(14-8-9-15-12)7-5-11(13)16-10/h2-3,10H,4-9H2,1H3
InChIKeyPHTGUQKYPUIOFP-UHFFFAOYSA-N
XLogP1.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cis-6-Dodecen-4-olide
CID 5352428
6,9-Dodecadien-4-olide, (6Z,9Z)-
CID 12980879
Dihydro-5-(2-octenyl)-2(3H)-furanone
CID 5853952
5-(Oct-2-EN-1-YL)oxolan-2-one
CID 62727
(+)-6-Dodecen-4-olide
CID 12237818
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 23624905
(S,5Z,8Z,11Z,14Z)-(2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosa-5,8,11,14-tetraenoate
CID 23625078
(R,5Z,8Z,11Z,14Z)-(2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosa-5,8,11,14-tetraenoate
CID 23625238
(5S)-5-[(2Z,5Z)-octa-2,5-dienyl]oxolan-2-one
CID 76958266
(3aR,4R,10E,11aS)-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 11230965
(3aR,4R,10Z,11aS)-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 23649866
5-(Octa-2,5-dien-1-YL)oxolan-2-one
CID 54517295

Frequently Asked Questions

What is the IUPAC name of 10-methyl-1,4,11-trioxaspiro[4.9]tetradec-7-en-12-one?
The IUPAC name of 10-methyl-1,4,11-trioxaspiro[4.9]tetradec-7-en-12-one (CID 73121049) is 10-methyl-1,4,11-trioxaspiro[4.9]tetradec-7-en-12-one.
What is the SMILES notation for 10-methyl-1,4,11-trioxaspiro[4.9]tetradec-7-en-12-one?
The canonical SMILES for 10-methyl-1,4,11-trioxaspiro[4.9]tetradec-7-en-12-one is CC1CC=CCC2(CCC(=O)O1)OCCO2.
What is the InChIKey of 10-methyl-1,4,11-trioxaspiro[4.9]tetradec-7-en-12-one?
The InChIKey is PHTGUQKYPUIOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-10-4-2-3-6-12(14-8-9-15-12)7-5-11(13)16-10/h2-3,10H,4-9H2,1H3.
What are the key properties of 10-methyl-1,4,11-trioxaspiro[4.9]tetradec-7-en-12-one?
10-methyl-1,4,11-trioxaspiro[4.9]tetradec-7-en-12-one has a molecular weight of 226.27 g/mol, XLogP of 1.79, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-1,4,11-trioxaspiro[4.9]tetradec-7-en-12-one is sourced from PubChem (CID 73121049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).