acetic acid;(5-pent-4-ynyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl)methanol

C16H28N2O5 — CID 154919324

IUPACacetic acid;(5-pent-4-ynyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl)methanol
SMILESC#CCCCN1CC2CNCC2(CO)C1.CC(=O)O.CC(=O)O
InChIInChI=1S/C12H20N2O.2C2H4O2/c1-2-3-4-5-14-7-11-6-13-8-12(11,9-14)10-15;2*1-2(3)4/h1,11,13,15H,3-10H2;2*1H3,(H,3,4)
InChIKeyREPYVLYFAMZRPW-UHFFFAOYSA-N
MW328.41 g/mol
LogP0.10
Rot. Bonds4

About acetic acid;(5-pent-4-ynyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl)methanol

acetic acid;(5-pent-4-ynyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl)methanol (PubChem CID 154919324) has the molecular formula C16H28N2O5 and a molecular weight of 328.41 g/mol. Its IUPAC name is acetic acid;(5-pent-4-ynyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl)methanol.

Molecular Properties

Compound Nameacetic acid;(5-pent-4-ynyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl)methanol
PubChem CID154919324
Molecular FormulaC16H28N2O5
Molecular Weight328.41 g/mol
Exact Mass328.20
IUPAC Nameacetic acid;(5-pent-4-ynyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl)methanol
SMILESC#CCCCN1CC2CNCC2(CO)C1.CC(=O)O.CC(=O)O
InChIInChI=1S/C12H20N2O.2C2H4O2/c1-2-3-4-5-14-7-11-6-13-8-12(11,9-14)10-15;2*1-2(3)4/h1,11,13,15H,3-10H2;2*1H3,(H,3,4)
InChIKeyREPYVLYFAMZRPW-UHFFFAOYSA-N
XLogP0.10
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 50.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;(5-pent-4-ynyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl)methanol?
The IUPAC name of acetic acid;(5-pent-4-ynyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl)methanol (CID 154919324) is acetic acid;(5-pent-4-ynyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl)methanol.
What is the SMILES notation for acetic acid;(5-pent-4-ynyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl)methanol?
The canonical SMILES for acetic acid;(5-pent-4-ynyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl)methanol is C#CCCCN1CC2CNCC2(CO)C1.CC(=O)O.CC(=O)O.
What is the InChIKey of acetic acid;(5-pent-4-ynyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl)methanol?
The InChIKey is REPYVLYFAMZRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O.2C2H4O2/c1-2-3-4-5-14-7-11-6-13-8-12(11,9-14)10-15;2*1-2(3)4/h1,11,13,15H,3-10H2;2*1H3,(H,3,4).
What are the key properties of acetic acid;(5-pent-4-ynyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl)methanol?
acetic acid;(5-pent-4-ynyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl)methanol has a molecular weight of 328.41 g/mol, XLogP of 0.10, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(5-pent-4-ynyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl)methanol is sourced from PubChem (CID 154919324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).