acetic acid;octan-1-ol

C10H22O3 — CID 71442932

IUPACacetic acid;octan-1-ol
SMILESCC(=O)O.CCCCCCCCO
InChIInChI=1S/C8H18O.C2H4O2/c1-2-3-4-5-6-7-8-9;1-2(3)4/h9H,2-8H2,1H3;1H3,(H,3,4)
InChIKeyDNKHEORCFQHULZ-UHFFFAOYSA-N
MW190.28 g/mol
LogP2.43
Rot. Bonds6

About acetic acid;octan-1-ol

acetic acid;octan-1-ol (PubChem CID 71442932) has the molecular formula C10H22O3 and a molecular weight of 190.28 g/mol. Its IUPAC name is acetic acid;octan-1-ol.

Molecular Properties

Compound Nameacetic acid;octan-1-ol
PubChem CID71442932
Molecular FormulaC10H22O3
Molecular Weight190.28 g/mol
Exact Mass190.16
IUPAC Nameacetic acid;octan-1-ol
SMILESCC(=O)O.CCCCCCCCO
InChIInChI=1S/C8H18O.C2H4O2/c1-2-3-4-5-6-7-8-9;1-2(3)4/h9H,2-8H2,1H3;1H3,(H,3,4)
InChIKeyDNKHEORCFQHULZ-UHFFFAOYSA-N
XLogP2.43
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.28
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 234237
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CID 292983
CID 292983
CID 554055
CID 554055
CID 520259
CID 520259
CID 522424
CID 522424
CID 3041169
CID 3041169
CID 231769
CID 231769
CID 11286615
CID 11286615
CID 89905098
CID 89905098
CID 251147
CID 251147
CID 525065
CID 525065
CID 2748034
CID 2748034

Frequently Asked Questions

What is the IUPAC name of acetic acid;octan-1-ol?
The IUPAC name of acetic acid;octan-1-ol (CID 71442932) is acetic acid;octan-1-ol.
What is the SMILES notation for acetic acid;octan-1-ol?
The canonical SMILES for acetic acid;octan-1-ol is CC(=O)O.CCCCCCCCO.
What is the InChIKey of acetic acid;octan-1-ol?
The InChIKey is DNKHEORCFQHULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O.C2H4O2/c1-2-3-4-5-6-7-8-9;1-2(3)4/h9H,2-8H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;octan-1-ol?
acetic acid;octan-1-ol has a molecular weight of 190.28 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;octan-1-ol is sourced from PubChem (CID 71442932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).