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

C16H28O4 — CID 70468389

IUPACethyl 2-(4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)propanoate
SMILESCCCCCC1OCC2(C(C)C(=O)OCC)CCC1O2
InChIInChI=1S/C16H28O4/c1-4-6-7-8-13-14-9-10-16(20-14,11-19-13)12(3)15(17)18-5-2/h12-14H,4-11H2,1-3H3
InChIKeyXANARUZHQUKBPQ-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.08
Rot. Bonds7

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

ethyl 2-(4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)propanoate (PubChem CID 70468389) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is ethyl 2-(4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)propanoate
PubChem CID70468389
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Nameethyl 2-(4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)propanoate
SMILESCCCCCC1OCC2(C(C)C(=O)OCC)CCC1O2
InChIInChI=1S/C16H28O4/c1-4-6-7-8-13-14-9-10-16(20-14,11-19-13)12(3)15(17)18-5-2/h12-14H,4-11H2,1-3H3
InChIKeyXANARUZHQUKBPQ-UHFFFAOYSA-N
XLogP3.08
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 ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3,4-dicarboxylate
CID 2836319
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
[(1R,2S,2'R,3'R,4'S,5S,5'R)-3',4',5'-triacetyloxy-7-oxospiro[3,6-dioxabicyclo[3.2.1]octane-2,6'-oxane]-2'-yl]methyl acetate
CID 101498266
methyl (1R,5S,6R)-1-ethoxy-5-methyl-8-oxabicyclo[3.2.1]octane-6-carboxylate
CID 135021112
[(1S,2R,2'R,3'R,4'S,5'R)-3',4',5'-triacetyloxy-7-oxospiro[3,6-dioxabicyclo[3.2.1]octane-2,6'-oxane]-2'-yl]methyl acetate
CID 137303046
[(1S,2S,2'R,3'R,4'S,5'R)-3',4',5'-triacetyloxy-7-oxospiro[3,6-dioxabicyclo[3.2.1]octane-2,6'-oxane]-2'-yl]methyl acetate
CID 137303047
(3aS,8aS)-5,5,8a-trimethyl-3a,6,7,8-tetrahydro-3H-furo[3,2-b]oxepin-2-one
CID 139049679

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)propanoate?
The IUPAC name of ethyl 2-(4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)propanoate (CID 70468389) is ethyl 2-(4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)propanoate.
What is the SMILES notation for ethyl 2-(4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)propanoate?
The canonical SMILES for ethyl 2-(4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)propanoate is CCCCCC1OCC2(C(C)C(=O)OCC)CCC1O2.
What is the InChIKey of ethyl 2-(4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)propanoate?
The InChIKey is XANARUZHQUKBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-4-6-7-8-13-14-9-10-16(20-14,11-19-13)12(3)15(17)18-5-2/h12-14H,4-11H2,1-3H3.
What are the key properties of ethyl 2-(4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)propanoate?
ethyl 2-(4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)propanoate has a molecular weight of 284.40 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)propanoate is sourced from PubChem (CID 70468389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).