3-[(1E)-cycloocten-1-yl]prop-2-enoic acid

C11H16O2 — CID 70063613

IUPAC3-[(1E)-cycloocten-1-yl]prop-2-enoic acid
SMILESO=C(O)C=C/C1=C/CCCCCC1
InChIInChI=1S/C11H16O2/c12-11(13)9-8-10-6-4-2-1-3-5-7-10/h6,8-9H,1-5,7H2,(H,12,13)/b9-8?,10-6+
InChIKeyHXQDTWBJZRMQLT-XYXFOIJRSA-N
MW180.25 g/mol
LogP2.91
Rot. Bonds2

About 3-[(1E)-cycloocten-1-yl]prop-2-enoic acid

3-[(1E)-cycloocten-1-yl]prop-2-enoic acid (PubChem CID 70063613) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 3-[(1E)-cycloocten-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[(1E)-cycloocten-1-yl]prop-2-enoic acid
PubChem CID70063613
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name3-[(1E)-cycloocten-1-yl]prop-2-enoic acid
SMILESO=C(O)C=C/C1=C/CCCCCC1
InChIInChI=1S/C11H16O2/c12-11(13)9-8-10-6-4-2-1-3-5-7-10/h6,8-9H,1-5,7H2,(H,12,13)/b9-8?,10-6+
InChIKeyHXQDTWBJZRMQLT-XYXFOIJRSA-N
XLogP2.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1E)-cycloocten-1-yl]prop-2-enoic acid?
The IUPAC name of 3-[(1E)-cycloocten-1-yl]prop-2-enoic acid (CID 70063613) is 3-[(1E)-cycloocten-1-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[(1E)-cycloocten-1-yl]prop-2-enoic acid?
The canonical SMILES for 3-[(1E)-cycloocten-1-yl]prop-2-enoic acid is O=C(O)C=C/C1=C/CCCCCC1.
What is the InChIKey of 3-[(1E)-cycloocten-1-yl]prop-2-enoic acid?
The InChIKey is HXQDTWBJZRMQLT-XYXFOIJRSA-N. The full InChI is InChI=1S/C11H16O2/c12-11(13)9-8-10-6-4-2-1-3-5-7-10/h6,8-9H,1-5,7H2,(H,12,13)/b9-8?,10-6+.
What are the key properties of 3-[(1E)-cycloocten-1-yl]prop-2-enoic acid?
3-[(1E)-cycloocten-1-yl]prop-2-enoic acid has a molecular weight of 180.25 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E)-cycloocten-1-yl]prop-2-enoic acid is sourced from PubChem (CID 70063613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).