acetic acid;2-(2-octylcyclopropyl)acetic acid

C15H28O4 — CID 67849608

IUPACacetic acid;2-(2-octylcyclopropyl)acetic acid
SMILESCC(=O)O.CCCCCCCCC1CC1CC(=O)O
InChIInChI=1S/C13H24O2.C2H4O2/c1-2-3-4-5-6-7-8-11-9-12(11)10-13(14)15;1-2(3)4/h11-12H,2-10H2,1H3,(H,14,15);1H3,(H,3,4)
InChIKeyNXBBOKZQNYDAFE-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.94
Rot. Bonds9

About acetic acid;2-(2-octylcyclopropyl)acetic acid

acetic acid;2-(2-octylcyclopropyl)acetic acid (PubChem CID 67849608) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is acetic acid;2-(2-octylcyclopropyl)acetic acid.

Molecular Properties

Compound Nameacetic acid;2-(2-octylcyclopropyl)acetic acid
PubChem CID67849608
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Nameacetic acid;2-(2-octylcyclopropyl)acetic acid
SMILESCC(=O)O.CCCCCCCCC1CC1CC(=O)O
InChIInChI=1S/C13H24O2.C2H4O2/c1-2-3-4-5-6-7-8-11-9-12(11)10-13(14)15;1-2(3)4/h11-12H,2-10H2,1H3,(H,14,15);1H3,(H,3,4)
InChIKeyNXBBOKZQNYDAFE-UHFFFAOYSA-N
XLogP3.94
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.94
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

2-[(1R,2R)-2-hexylcyclopropyl]acetic acid
CID 91607184
8-[(1R,2S)-2-hexylcyclopropyl]octanoic acid
CID 14345320
3-(2-heptylcyclopropyl)propanoic acid
CID 75293982
1-hexyl-2-undecylcyclopropane
CID 58049498
1,2-dioctylcyclopropane
CID 21337627
10-(2-butylcyclopropyl)decanoic acid
CID 71374776
11-(2-hexylcyclopropyl)undecan-2-one
CID 20746928
10-[(1R,2S)-2-hexylcyclopropyl]decanamide
CID 90478669
1-propyl-2-undecylcyclopropane
CID 123636027
9-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]nonan-2-one
CID 126705004
3-[bis[8-(2-octylcyclopropyl)octyl]amino]propanoic acid
CID 129218068
1-butyl-2-[8-(2-butylcyclopropyl)octyl]cyclopropane
CID 23590146

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-(2-octylcyclopropyl)acetic acid?
The IUPAC name of acetic acid;2-(2-octylcyclopropyl)acetic acid (CID 67849608) is acetic acid;2-(2-octylcyclopropyl)acetic acid.
What is the SMILES notation for acetic acid;2-(2-octylcyclopropyl)acetic acid?
The canonical SMILES for acetic acid;2-(2-octylcyclopropyl)acetic acid is CC(=O)O.CCCCCCCCC1CC1CC(=O)O.
What is the InChIKey of acetic acid;2-(2-octylcyclopropyl)acetic acid?
The InChIKey is NXBBOKZQNYDAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2.C2H4O2/c1-2-3-4-5-6-7-8-11-9-12(11)10-13(14)15;1-2(3)4/h11-12H,2-10H2,1H3,(H,14,15);1H3,(H,3,4).
What are the key properties of acetic acid;2-(2-octylcyclopropyl)acetic acid?
acetic acid;2-(2-octylcyclopropyl)acetic acid has a molecular weight of 272.38 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-(2-octylcyclopropyl)acetic acid is sourced from PubChem (CID 67849608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).