(6,10,14-trimethyl-2,9-dioxo-3-propan-2-ylidene-15-oxabicyclo[12.1.0]pentadecan-6-yl) acetate

C22H34O5 — CID 162958584

IUPAC(6,10,14-trimethyl-2,9-dioxo-3-propan-2-ylidene-15-oxabicyclo[12.1.0]pentadecan-6-yl) acetate
SMILESCC(=O)OC1(C)CCC(=O)C(C)CCCC2(C)OC2C(=O)C(=C(C)C)CC1
InChIInChI=1S/C22H34O5/c1-14(2)17-9-12-21(5,26-16(4)23)13-10-18(24)15(3)8-7-11-22(6)20(27-22)19(17)25/h15,20H,7-13H2,1-6H3
InChIKeyVLTIKKJYNDMBON-UHFFFAOYSA-N
MW378.51 g/mol
LogP4.32
Rot. Bonds1

About (6,10,14-trimethyl-2,9-dioxo-3-propan-2-ylidene-15-oxabicyclo[12.1.0]pentadecan-6-yl) acetate

(6,10,14-trimethyl-2,9-dioxo-3-propan-2-ylidene-15-oxabicyclo[12.1.0]pentadecan-6-yl) acetate (PubChem CID 162958584) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is (6,10,14-trimethyl-2,9-dioxo-3-propan-2-ylidene-15-oxabicyclo[12.1.0]pentadecan-6-yl) acetate.

Molecular Properties

Compound Name(6,10,14-trimethyl-2,9-dioxo-3-propan-2-ylidene-15-oxabicyclo[12.1.0]pentadecan-6-yl) acetate
PubChem CID162958584
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name(6,10,14-trimethyl-2,9-dioxo-3-propan-2-ylidene-15-oxabicyclo[12.1.0]pentadecan-6-yl) acetate
SMILESCC(=O)OC1(C)CCC(=O)C(C)CCCC2(C)OC2C(=O)C(=C(C)C)CC1
InChIInChI=1S/C22H34O5/c1-14(2)17-9-12-21(5,26-16(4)23)13-10-18(24)15(3)8-7-11-22(6)20(27-22)19(17)25/h15,20H,7-13H2,1-6H3
InChIKeyVLTIKKJYNDMBON-UHFFFAOYSA-N
XLogP4.32
TPSA72.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1S,5S)-5-methyl-6-oxabicyclo[3.1.0]hexan-2-one
CID 12628084
(1-methylcyclobutyl) acetate
CID 13396130
(1-methyl-5-propan-2-ylcyclononyl) acetate
CID 90798249
(1-methylcyclohexyl) acetate;propane
CID 143035856
[(1R,4R)-1-methyl-3-oxo-4-propan-2-ylcyclohexyl] acetate
CID 162873975
7-oxabicyclo[4.1.0]heptan-1-yl acetate
CID 539060
[(1S,6R)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate
CID 10678728
(1-hydroxy-3-methylcyclohexyl) acetate
CID 174818482
(1-acetyl-9-bicyclo[3.3.1]nonanyl) acetate
CID 118461055
[(3aR,4aR,8aR,8bS)-4a-hydroxy-4-oxo-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[a]inden-8b-yl] acetate
CID 10083563
(1S,3R,6S)-6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
CID 130765296
(2-acetyl-1-methylcyclopentyl) acetate
CID 12714397

Frequently Asked Questions

What is the IUPAC name of (6,10,14-trimethyl-2,9-dioxo-3-propan-2-ylidene-15-oxabicyclo[12.1.0]pentadecan-6-yl) acetate?
The IUPAC name of (6,10,14-trimethyl-2,9-dioxo-3-propan-2-ylidene-15-oxabicyclo[12.1.0]pentadecan-6-yl) acetate (CID 162958584) is (6,10,14-trimethyl-2,9-dioxo-3-propan-2-ylidene-15-oxabicyclo[12.1.0]pentadecan-6-yl) acetate.
What is the SMILES notation for (6,10,14-trimethyl-2,9-dioxo-3-propan-2-ylidene-15-oxabicyclo[12.1.0]pentadecan-6-yl) acetate?
The canonical SMILES for (6,10,14-trimethyl-2,9-dioxo-3-propan-2-ylidene-15-oxabicyclo[12.1.0]pentadecan-6-yl) acetate is CC(=O)OC1(C)CCC(=O)C(C)CCCC2(C)OC2C(=O)C(=C(C)C)CC1.
What is the InChIKey of (6,10,14-trimethyl-2,9-dioxo-3-propan-2-ylidene-15-oxabicyclo[12.1.0]pentadecan-6-yl) acetate?
The InChIKey is VLTIKKJYNDMBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O5/c1-14(2)17-9-12-21(5,26-16(4)23)13-10-18(24)15(3)8-7-11-22(6)20(27-22)19(17)25/h15,20H,7-13H2,1-6H3.
What are the key properties of (6,10,14-trimethyl-2,9-dioxo-3-propan-2-ylidene-15-oxabicyclo[12.1.0]pentadecan-6-yl) acetate?
(6,10,14-trimethyl-2,9-dioxo-3-propan-2-ylidene-15-oxabicyclo[12.1.0]pentadecan-6-yl) acetate has a molecular weight of 378.51 g/mol, XLogP of 4.32, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6,10,14-trimethyl-2,9-dioxo-3-propan-2-ylidene-15-oxabicyclo[12.1.0]pentadecan-6-yl) acetate is sourced from PubChem (CID 162958584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).