(1E,5Z)-cycloocta-1,5-diene-1-carboxylic acid

C9H12O2 — CID 140934875

IUPAC(1E,5Z)-cycloocta-1,5-diene-1-carboxylic acid
SMILESO=C(O)/C1=C/CC/C=C\CC1
InChIInChI=1S/C9H12O2/c10-9(11)8-6-4-2-1-3-5-7-8/h1-2,7H,3-6H2,(H,10,11)/b2-1-,8-7+
InChIKeyBRCOIRCILYEEFO-CDTWYVJESA-N
MW152.19 g/mol
LogP2.13
Rot. Bonds1

About (1E,5Z)-cycloocta-1,5-diene-1-carboxylic acid

(1E,5Z)-cycloocta-1,5-diene-1-carboxylic acid (PubChem CID 140934875) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (1E,5Z)-cycloocta-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name(1E,5Z)-cycloocta-1,5-diene-1-carboxylic acid
PubChem CID140934875
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(1E,5Z)-cycloocta-1,5-diene-1-carboxylic acid
SMILESO=C(O)/C1=C/CC/C=C\CC1
InChIInChI=1S/C9H12O2/c10-9(11)8-6-4-2-1-3-5-7-8/h1-2,7H,3-6H2,(H,10,11)/b2-1-,8-7+
InChIKeyBRCOIRCILYEEFO-CDTWYVJESA-N
XLogP2.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 52.13
H-Bond Donors ≤ 51
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 (1E,5Z)-cycloocta-1,5-diene-1-carboxylic acid?
The IUPAC name of (1E,5Z)-cycloocta-1,5-diene-1-carboxylic acid (CID 140934875) is (1E,5Z)-cycloocta-1,5-diene-1-carboxylic acid.
What is the SMILES notation for (1E,5Z)-cycloocta-1,5-diene-1-carboxylic acid?
The canonical SMILES for (1E,5Z)-cycloocta-1,5-diene-1-carboxylic acid is O=C(O)/C1=C/CC/C=C\CC1.
What is the InChIKey of (1E,5Z)-cycloocta-1,5-diene-1-carboxylic acid?
The InChIKey is BRCOIRCILYEEFO-CDTWYVJESA-N. The full InChI is InChI=1S/C9H12O2/c10-9(11)8-6-4-2-1-3-5-7-8/h1-2,7H,3-6H2,(H,10,11)/b2-1-,8-7+.
What are the key properties of (1E,5Z)-cycloocta-1,5-diene-1-carboxylic acid?
(1E,5Z)-cycloocta-1,5-diene-1-carboxylic acid has a molecular weight of 152.19 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,5Z)-cycloocta-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 140934875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).