carbonic acid;pent-1-en-4-yne

C6H8O3 — CID 87653517

IUPACcarbonic acid;pent-1-en-4-yne
SMILESC#CCC=C.O=C(O)O
InChIInChI=1S/C5H6.CH2O3/c1-3-5-4-2;2-1(3)4/h1,4H,2,5H2;(H2,2,3,4)
InChIKeyQVILPKQMEQZCBP-UHFFFAOYSA-N
MW128.13 g/mol
LogP1.42
Rot. Bonds1

About carbonic acid;pent-1-en-4-yne

carbonic acid;pent-1-en-4-yne (PubChem CID 87653517) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is carbonic acid;pent-1-en-4-yne.

Molecular Properties

Compound Namecarbonic acid;pent-1-en-4-yne
PubChem CID87653517
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Namecarbonic acid;pent-1-en-4-yne
SMILESC#CCC=C.O=C(O)O
InChIInChI=1S/C5H6.CH2O3/c1-3-5-4-2;2-1(3)4/h1,4H,2,5H2;(H2,2,3,4)
InChIKeyQVILPKQMEQZCBP-UHFFFAOYSA-N
XLogP1.42
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of carbonic acid;pent-1-en-4-yne?
The IUPAC name of carbonic acid;pent-1-en-4-yne (CID 87653517) is carbonic acid;pent-1-en-4-yne.
What is the SMILES notation for carbonic acid;pent-1-en-4-yne?
The canonical SMILES for carbonic acid;pent-1-en-4-yne is C#CCC=C.O=C(O)O.
What is the InChIKey of carbonic acid;pent-1-en-4-yne?
The InChIKey is QVILPKQMEQZCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6.CH2O3/c1-3-5-4-2;2-1(3)4/h1,4H,2,5H2;(H2,2,3,4).
What are the key properties of carbonic acid;pent-1-en-4-yne?
carbonic acid;pent-1-en-4-yne has a molecular weight of 128.13 g/mol, XLogP of 1.42, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;pent-1-en-4-yne is sourced from PubChem (CID 87653517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).