acetic acid;4-octan-4-yloxyoctane

C18H38O3 — CID 175036803

IUPACacetic acid;4-octan-4-yloxyoctane
SMILESCC(=O)O.CCCCC(CCC)OC(CCC)CCCC
InChIInChI=1S/C16H34O.C2H4O2/c1-5-9-13-15(11-7-3)17-16(12-8-4)14-10-6-2;1-2(3)4/h15-16H,5-14H2,1-4H3;1H3,(H,3,4)
InChIKeyUSWKBALCEAVNJZ-UHFFFAOYSA-N
MW302.50 g/mol
LogP5.81
Rot. Bonds12

About acetic acid;4-octan-4-yloxyoctane

acetic acid;4-octan-4-yloxyoctane (PubChem CID 175036803) has the molecular formula C18H38O3 and a molecular weight of 302.50 g/mol. Its IUPAC name is acetic acid;4-octan-4-yloxyoctane.

Molecular Properties

Compound Nameacetic acid;4-octan-4-yloxyoctane
PubChem CID175036803
Molecular FormulaC18H38O3
Molecular Weight302.50 g/mol
Exact Mass302.28
IUPAC Nameacetic acid;4-octan-4-yloxyoctane
SMILESCC(=O)O.CCCCC(CCC)OC(CCC)CCCC
InChIInChI=1S/C16H34O.C2H4O2/c1-5-9-13-15(11-7-3)17-16(12-8-4)14-10-6-2;1-2(3)4/h15-16H,5-14H2,1-4H3;1H3,(H,3,4)
InChIKeyUSWKBALCEAVNJZ-UHFFFAOYSA-N
XLogP5.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.50
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-octan-4-yloxypropanoic acid
CID 151104523
4-hexadecan-5-yloxyhexadecane
CID 57069400
4-icosan-4-yloxyicosane
CID 87313284
acetic acid;2-methoxyhexan-1-ol
CID 71318556
1-octan-4-yloxypropan-1-ol
CID 141313550
bis(1-octan-4-yloxyethyl) hexanedioate
CID 164884973
3-methyl-4-octan-4-yloxy-4-oxobut-2-enoic acid
CID 173398846
acetic acid;nonan-5-ol
CID 53445479
phosphanium;acetic acid;tetrabutylphosphanium;diacetate
CID 159655979
4-octan-4-yloxy-2,3,4-trioxobutanoic acid
CID 90415246
nonadecan-4-yl hydrogen carbonate
CID 87300318
dioctan-4-yl (E)-but-2-enedioate
CID 91734309

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-octan-4-yloxyoctane?
The IUPAC name of acetic acid;4-octan-4-yloxyoctane (CID 175036803) is acetic acid;4-octan-4-yloxyoctane.
What is the SMILES notation for acetic acid;4-octan-4-yloxyoctane?
The canonical SMILES for acetic acid;4-octan-4-yloxyoctane is CC(=O)O.CCCCC(CCC)OC(CCC)CCCC.
What is the InChIKey of acetic acid;4-octan-4-yloxyoctane?
The InChIKey is USWKBALCEAVNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O.C2H4O2/c1-5-9-13-15(11-7-3)17-16(12-8-4)14-10-6-2;1-2(3)4/h15-16H,5-14H2,1-4H3;1H3,(H,3,4).
What are the key properties of acetic acid;4-octan-4-yloxyoctane?
acetic acid;4-octan-4-yloxyoctane has a molecular weight of 302.50 g/mol, XLogP of 5.81, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-octan-4-yloxyoctane is sourced from PubChem (CID 175036803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).