acetic acid;methyl 2-(3-hydroxy-2-pentylcyclopent-2-en-1-yl)acetate

C15H26O5 — CID 165364867

IUPACacetic acid;methyl 2-(3-hydroxy-2-pentylcyclopent-2-en-1-yl)acetate
SMILESCC(=O)O.CCCCCC1=C(O)CCC1CC(=O)OC
InChIInChI=1S/C13H22O3.C2H4O2/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2;1-2(3)4/h10,14H,3-9H2,1-2H3;1H3,(H,3,4)
InChIKeySHOOPCSHVDJLNC-UHFFFAOYSA-N
MW286.37 g/mol
LogP3.44
Rot. Bonds6

About acetic acid;methyl 2-(3-hydroxy-2-pentylcyclopent-2-en-1-yl)acetate

acetic acid;methyl 2-(3-hydroxy-2-pentylcyclopent-2-en-1-yl)acetate (PubChem CID 165364867) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is acetic acid;methyl 2-(3-hydroxy-2-pentylcyclopent-2-en-1-yl)acetate.

Molecular Properties

Compound Nameacetic acid;methyl 2-(3-hydroxy-2-pentylcyclopent-2-en-1-yl)acetate
PubChem CID165364867
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Nameacetic acid;methyl 2-(3-hydroxy-2-pentylcyclopent-2-en-1-yl)acetate
SMILESCC(=O)O.CCCCCC1=C(O)CCC1CC(=O)OC
InChIInChI=1S/C13H22O3.C2H4O2/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2;1-2(3)4/h10,14H,3-9H2,1-2H3;1H3,(H,3,4)
InChIKeySHOOPCSHVDJLNC-UHFFFAOYSA-N
XLogP3.44
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;methyl 2-(3-hydroxy-2-pentylcyclopent-2-en-1-yl)acetate?
The IUPAC name of acetic acid;methyl 2-(3-hydroxy-2-pentylcyclopent-2-en-1-yl)acetate (CID 165364867) is acetic acid;methyl 2-(3-hydroxy-2-pentylcyclopent-2-en-1-yl)acetate.
What is the SMILES notation for acetic acid;methyl 2-(3-hydroxy-2-pentylcyclopent-2-en-1-yl)acetate?
The canonical SMILES for acetic acid;methyl 2-(3-hydroxy-2-pentylcyclopent-2-en-1-yl)acetate is CC(=O)O.CCCCCC1=C(O)CCC1CC(=O)OC.
What is the InChIKey of acetic acid;methyl 2-(3-hydroxy-2-pentylcyclopent-2-en-1-yl)acetate?
The InChIKey is SHOOPCSHVDJLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3.C2H4O2/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2;1-2(3)4/h10,14H,3-9H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;methyl 2-(3-hydroxy-2-pentylcyclopent-2-en-1-yl)acetate?
acetic acid;methyl 2-(3-hydroxy-2-pentylcyclopent-2-en-1-yl)acetate has a molecular weight of 286.37 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;methyl 2-(3-hydroxy-2-pentylcyclopent-2-en-1-yl)acetate is sourced from PubChem (CID 165364867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).