acetic acid;1-hexoxyhexane;propane-1,2-diol

C17H38O5 — CID 87173314

IUPACacetic acid;1-hexoxyhexane;propane-1,2-diol
SMILESCC(=O)O.CC(O)CO.CCCCCCOCCCCCC
InChIInChI=1S/C12H26O.C3H8O2.C2H4O2/c1-3-5-7-9-11-13-12-10-8-6-4-2;1-3(5)2-4;1-2(3)4/h3-12H2,1-2H3;3-5H,2H2,1H3;1H3,(H,3,4)
InChIKeySFFDQGWHEGBYGK-UHFFFAOYSA-N
MW322.49 g/mol
LogP3.61
Rot. Bonds11

About acetic acid;1-hexoxyhexane;propane-1,2-diol

acetic acid;1-hexoxyhexane;propane-1,2-diol (PubChem CID 87173314) has the molecular formula C17H38O5 and a molecular weight of 322.49 g/mol. Its IUPAC name is acetic acid;1-hexoxyhexane;propane-1,2-diol.

Molecular Properties

Compound Nameacetic acid;1-hexoxyhexane;propane-1,2-diol
PubChem CID87173314
Molecular FormulaC17H38O5
Molecular Weight322.49 g/mol
Exact Mass322.27
IUPAC Nameacetic acid;1-hexoxyhexane;propane-1,2-diol
SMILESCC(=O)O.CC(O)CO.CCCCCCOCCCCCC
InChIInChI=1S/C12H26O.C3H8O2.C2H4O2/c1-3-5-7-9-11-13-12-10-8-6-4-2;1-3(5)2-4;1-2(3)4/h3-12H2,1-2H3;3-5H,2H2,1H3;1H3,(H,3,4)
InChIKeySFFDQGWHEGBYGK-UHFFFAOYSA-N
XLogP3.61
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 173362445
1-(3-butoxypropoxy)butane;propane-1,2-diol
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acetic acid;butan-1-ol;propane-1,2-diol
CID 175324133
1-dodecoxydodecane;decakis(propane-1,2,3-triol)
CID 18779938
1-nonoxynonane;propane-1,2,3-triol
CID 87147936
1-hexadecoxyhexadecane;bis(propane-1,2,3-triol)
CID 18958593
1-dodecoxydodecane;tetrakis(propane-1,2,3-triol)
CID 18779944
1-octadecoxyoctadecane;propane-1,2,3-triol
CID 22182873
1-decoxydecane;decakis(propane-1,2,3-triol)
CID 173382883
acetic acid;1-butoxybutane
CID 22256220
acetic acid;dodecanoic acid;1-tetradecoxytetradecane
CID 158382459
3-(2-heptoxyethoxy)propanoic acid
CID 71368458

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-hexoxyhexane;propane-1,2-diol?
The IUPAC name of acetic acid;1-hexoxyhexane;propane-1,2-diol (CID 87173314) is acetic acid;1-hexoxyhexane;propane-1,2-diol.
What is the SMILES notation for acetic acid;1-hexoxyhexane;propane-1,2-diol?
The canonical SMILES for acetic acid;1-hexoxyhexane;propane-1,2-diol is CC(=O)O.CC(O)CO.CCCCCCOCCCCCC.
What is the InChIKey of acetic acid;1-hexoxyhexane;propane-1,2-diol?
The InChIKey is SFFDQGWHEGBYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O.C3H8O2.C2H4O2/c1-3-5-7-9-11-13-12-10-8-6-4-2;1-3(5)2-4;1-2(3)4/h3-12H2,1-2H3;3-5H,2H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;1-hexoxyhexane;propane-1,2-diol?
acetic acid;1-hexoxyhexane;propane-1,2-diol has a molecular weight of 322.49 g/mol, XLogP of 3.61, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-hexoxyhexane;propane-1,2-diol is sourced from PubChem (CID 87173314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).