acetic acid;oct-2-yne

C10H18O2 — CID 175336936

IUPACacetic acid;oct-2-yne
SMILESCC#CCCCCC.CC(=O)O
InChIInChI=1S/C8H14.C2H4O2/c1-3-5-7-8-6-4-2;1-2(3)4/h3,5,7-8H2,1-2H3;1H3,(H,3,4)
InChIKeyCFIKSIASFHVBDS-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.68
Rot. Bonds3

About acetic acid;oct-2-yne

acetic acid;oct-2-yne (PubChem CID 175336936) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is acetic acid;oct-2-yne.

Molecular Properties

Compound Nameacetic acid;oct-2-yne
PubChem CID175336936
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Nameacetic acid;oct-2-yne
SMILESCC#CCCCCC.CC(=O)O
InChIInChI=1S/C8H14.C2H4O2/c1-3-5-7-8-6-4-2;1-2(3)4/h3,5,7-8H2,1-2H3;1H3,(H,3,4)
InChIKeyCFIKSIASFHVBDS-UHFFFAOYSA-N
XLogP2.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze acetic acid;oct-2-yne with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

carbonic acid;tetradec-7-yne
CID 90353944
trideca-2,8-diyne
CID 90921383
cobalt;hept-2-yne
CID 174831630
carbonic acid;non-3-yne
CID 87169900
acetic acid;decane
CID 172853582
acetic acid;nonane
CID 174272180
undec-9-yn-4-one
CID 104811869
non-7-ynoic acid
CID 549239
octadeca-4,16-diynoic acid
CID 169448081
undec-3-yn-2-one
CID 15626863
heptadec-2-ynoic acid
CID 22600366
dodec-6-ynoic acid
CID 5312609

Frequently Asked Questions

What is the IUPAC name of acetic acid;oct-2-yne?
The IUPAC name of acetic acid;oct-2-yne (CID 175336936) is acetic acid;oct-2-yne.
What is the SMILES notation for acetic acid;oct-2-yne?
The canonical SMILES for acetic acid;oct-2-yne is CC#CCCCCC.CC(=O)O.
What is the InChIKey of acetic acid;oct-2-yne?
The InChIKey is CFIKSIASFHVBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14.C2H4O2/c1-3-5-7-8-6-4-2;1-2(3)4/h3,5,7-8H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;oct-2-yne?
acetic acid;oct-2-yne has a molecular weight of 170.25 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;oct-2-yne is sourced from PubChem (CID 175336936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).