ethyl 2-(4-methyl-4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetate

C16H28O4 — CID 13021470

IUPACethyl 2-(4-methyl-4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetate
SMILESCCCCCC1(C)OCC2(CC(=O)OCC)CCC1O2
InChIInChI=1S/C16H28O4/c1-4-6-7-9-15(3)13-8-10-16(20-13,12-19-15)11-14(17)18-5-2/h13H,4-12H2,1-3H3
InChIKeyGILSQGYUNGSUNJ-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.23
Rot. Bonds7

About ethyl 2-(4-methyl-4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetate

ethyl 2-(4-methyl-4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetate (PubChem CID 13021470) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is ethyl 2-(4-methyl-4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-methyl-4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetate
PubChem CID13021470
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Nameethyl 2-(4-methyl-4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetate
SMILESCCCCCC1(C)OCC2(CC(=O)OCC)CCC1O2
InChIInChI=1S/C16H28O4/c1-4-6-7-9-15(3)13-8-10-16(20-13,12-19-15)11-14(17)18-5-2/h13H,4-12H2,1-3H3
InChIKeyGILSQGYUNGSUNJ-UHFFFAOYSA-N
XLogP3.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-(4-methyl-4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetate with MolForge

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Related Compounds

(3R,4aS,7aS)-3-hexadecyl-3,4a-dimethyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one
CID 52944481
2-[(1R,4S,5R)-4-(4,8-dimethyl-5-oxononyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetaldehyde
CID 44379325
2-[(1R,4S,5R)-4-(5-hydroxy-4,8-dimethylnonyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetic acid
CID 44379548
2-[(1R,4S,5R)-4-(4,8-dimethyl-5-oxononyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetic acid
CID 44379636
2-[(1R,4S,5R)-4-methyl-4-(4,7,8-trimethyl-5-oxononyl)-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetic acid
CID 44378855
methyl 2-[(1R,4S,5R)-4-(5-hydroxy-4-methylpentyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetate
CID 44378877
5-[(1R,2S,5R)-5-(carboxymethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2-methylpentanoic acid
CID 44378878
(3S,4aS,7aS)-3-Hexadecyl-3,4a-dimethyltetrahydrofuro[3,2-c][1,2]dioxin-6(3H)-one
CID 49831496
1-O-ethyl 7-O-methyl 5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate
CID 73819407
5-Methyl-1-nonyl-6,8-dioxabicyclo(3.2.1)octan-3-one
CID 86127688
(3S,4aS,7aS)-3,4a-dimethyl-3-pentadecyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one
CID 57379436
(3S,4aR,7aR)-3-(8-hydroperoxyoctyl)-3,4a-dimethyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one
CID 101563985

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methyl-4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetate?
The IUPAC name of ethyl 2-(4-methyl-4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetate (CID 13021470) is ethyl 2-(4-methyl-4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetate.
What is the SMILES notation for ethyl 2-(4-methyl-4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetate?
The canonical SMILES for ethyl 2-(4-methyl-4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetate is CCCCCC1(C)OCC2(CC(=O)OCC)CCC1O2.
What is the InChIKey of ethyl 2-(4-methyl-4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetate?
The InChIKey is GILSQGYUNGSUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-4-6-7-9-15(3)13-8-10-16(20-13,12-19-15)11-14(17)18-5-2/h13H,4-12H2,1-3H3.
What are the key properties of ethyl 2-(4-methyl-4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetate?
ethyl 2-(4-methyl-4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetate has a molecular weight of 284.40 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methyl-4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetate is sourced from PubChem (CID 13021470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).