(313C)heptan-4-yl acetate

C9H18O2 — CID 117065532

IUPAC(313C)heptan-4-yl acetate
SMILESCCCC([13CH2]CC)OC(C)=O
InChIInChI=1S/C9H18O2/c1-4-6-9(7-5-2)11-8(3)10/h9H,4-7H2,1-3H3/i6+1
InChIKeyJPXGPRBLTIYFQG-PTQBSOBMSA-N
MW159.23 g/mol
LogP2.52
Rot. Bonds5

About (313C)heptan-4-yl acetate

(313C)heptan-4-yl acetate (PubChem CID 117065532) has the molecular formula C9H18O2 and a molecular weight of 159.23 g/mol. Its IUPAC name is (313C)heptan-4-yl acetate.

Molecular Properties

Compound Name(313C)heptan-4-yl acetate
PubChem CID117065532
Molecular FormulaC9H18O2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Name(313C)heptan-4-yl acetate
SMILESCCCC([13CH2]CC)OC(C)=O
InChIInChI=1S/C9H18O2/c1-4-6-9(7-5-2)11-8(3)10/h9H,4-7H2,1-3H3/i6+1
InChIKeyJPXGPRBLTIYFQG-PTQBSOBMSA-N
XLogP2.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4S)-4-acetyloxyheptanoic acid
CID 166058872
1-bromopentan-2-yl acetate
CID 14264119
4,10-dimethyltridecan-7-yl acetate
CID 87224928
3-acetyloxyhexyl-methyl-dioctylazanium
CID 54286053
9-methyldodecan-6-yl acetate
CID 10657820
3-acetyloxyhexyl-methyl-dioctylazanium bromide
CID 88514379
azane;pentan-2-yl acetate
CID 174372937
1-aminobutyl acetate
CID 22643639
[(4R)-1-iodopentadecan-4-yl] acetate
CID 10386040
16-hydroxyhexadecan-8-yl acetate
CID 175427631
[(5R)-1-chlorononan-5-yl] acetate
CID 129368430
4-acetyloxynonanoic acid
CID 168891082

Frequently Asked Questions

What is the IUPAC name of (313C)heptan-4-yl acetate?
The IUPAC name of (313C)heptan-4-yl acetate (CID 117065532) is (313C)heptan-4-yl acetate.
What is the SMILES notation for (313C)heptan-4-yl acetate?
The canonical SMILES for (313C)heptan-4-yl acetate is CCCC([13CH2]CC)OC(C)=O.
What is the InChIKey of (313C)heptan-4-yl acetate?
The InChIKey is JPXGPRBLTIYFQG-PTQBSOBMSA-N. The full InChI is InChI=1S/C9H18O2/c1-4-6-9(7-5-2)11-8(3)10/h9H,4-7H2,1-3H3/i6+1.
What are the key properties of (313C)heptan-4-yl acetate?
(313C)heptan-4-yl acetate has a molecular weight of 159.23 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (313C)heptan-4-yl acetate is sourced from PubChem (CID 117065532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).