carbonic acid;cyclooctene

C9H16O3 — CID 161186055

IUPACcarbonic acid;cyclooctene
SMILESC1=CCCCCCC1.O=C(O)O
InChIInChI=1S/C8H14.CH2O3/c1-2-4-6-8-7-5-3-1;2-1(3)4/h1-2H,3-8H2;(H2,2,3,4)
InChIKeyUTBZVBREZCKHGW-UHFFFAOYSA-N
MW172.22 g/mol
LogP3.12
Rot. Bonds

About carbonic acid;cyclooctene

carbonic acid;cyclooctene (PubChem CID 161186055) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is carbonic acid;cyclooctene.

Molecular Properties

Compound Namecarbonic acid;cyclooctene
PubChem CID161186055
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namecarbonic acid;cyclooctene
SMILESC1=CCCCCCC1.O=C(O)O
InChIInChI=1S/C8H14.CH2O3/c1-2-4-6-8-7-5-3-1;2-1(3)4/h1-2H,3-8H2;(H2,2,3,4)
InChIKeyUTBZVBREZCKHGW-UHFFFAOYSA-N
XLogP3.12
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbonic acid;cyclooctene?
The IUPAC name of carbonic acid;cyclooctene (CID 161186055) is carbonic acid;cyclooctene.
What is the SMILES notation for carbonic acid;cyclooctene?
The canonical SMILES for carbonic acid;cyclooctene is C1=CCCCCCC1.O=C(O)O.
What is the InChIKey of carbonic acid;cyclooctene?
The InChIKey is UTBZVBREZCKHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14.CH2O3/c1-2-4-6-8-7-5-3-1;2-1(3)4/h1-2H,3-8H2;(H2,2,3,4).
What are the key properties of carbonic acid;cyclooctene?
carbonic acid;cyclooctene has a molecular weight of 172.22 g/mol, XLogP of 3.12, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;cyclooctene is sourced from PubChem (CID 161186055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).