(4-methyloxan-2-yl) butanoate

C10H18O3 — CID 22161066

IUPAC(4-methyloxan-2-yl) butanoate
SMILESCCCC(=O)OC1CC(C)CCO1
InChIInChI=1S/C10H18O3/c1-3-4-9(11)13-10-7-8(2)5-6-12-10/h8,10H,3-7H2,1-2H3
InChIKeyNZWPFJQCPDVFEL-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.10
Rot. Bonds3

About (4-methyloxan-2-yl) butanoate

(4-methyloxan-2-yl) butanoate (PubChem CID 22161066) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is (4-methyloxan-2-yl) butanoate.

Molecular Properties

Compound Name(4-methyloxan-2-yl) butanoate
PubChem CID22161066
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name(4-methyloxan-2-yl) butanoate
SMILESCCCC(=O)OC1CC(C)CCO1
InChIInChI=1S/C10H18O3/c1-3-4-9(11)13-10-7-8(2)5-6-12-10/h8,10H,3-7H2,1-2H3
InChIKeyNZWPFJQCPDVFEL-UHFFFAOYSA-N
XLogP2.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2H-Pyran, tetrahydro-2-ethoxy-4-methyl-
CID 33152
Methyl 3,5-dimethyl-6-(tetrahydro-2h-pyran-2-yloxy)-hexanoate
CID 129866516
Oxan-2-yl 2-fluoro-2-methylbutanoate
CID 90141101
101153-83-7
CID 13689595
Oxan-2-yl butanoate
CID 14932559
4-Ethyl-2-methoxyoxane
CID 168887118
Methyl 2-methyl-4-(oxan-2-yloxy)butanoate
CID 14214410
(3s)-3-Methyl-5-(tetrahydro-2h-pyran-2-yloxy)-pentanal
CID 56599825
Methyl-2-methyl-3-tetrahydropyranoxybutyrate
CID 85365328
(4-Methyloxan-2-yl) acetate
CID 12349969
[(2S,4S)-4-methyloxan-2-yl] acetate
CID 21854436
[(2S,4R)-4-methyloxan-2-yl] acetate
CID 170847579

Frequently Asked Questions

What is the IUPAC name of (4-methyloxan-2-yl) butanoate?
The IUPAC name of (4-methyloxan-2-yl) butanoate (CID 22161066) is (4-methyloxan-2-yl) butanoate.
What is the SMILES notation for (4-methyloxan-2-yl) butanoate?
The canonical SMILES for (4-methyloxan-2-yl) butanoate is CCCC(=O)OC1CC(C)CCO1.
What is the InChIKey of (4-methyloxan-2-yl) butanoate?
The InChIKey is NZWPFJQCPDVFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-3-4-9(11)13-10-7-8(2)5-6-12-10/h8,10H,3-7H2,1-2H3.
What are the key properties of (4-methyloxan-2-yl) butanoate?
(4-methyloxan-2-yl) butanoate has a molecular weight of 186.25 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyloxan-2-yl) butanoate is sourced from PubChem (CID 22161066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).