(2Z)-2-spiro[3.4]octan-3-ylidenebutanoic acid

C12H18O2 — CID 165441153

IUPAC(2Z)-2-spiro[3.4]octan-3-ylidenebutanoic acid
SMILESCC/C(C(=O)O)=C1\CCC12CCCC2
InChIInChI=1S/C12H18O2/c1-2-9(11(13)14)10-5-8-12(10)6-3-4-7-12/h2-8H2,1H3,(H,13,14)/b10-9-
InChIKeyQAUPFHVKKVDTIP-KTKRTIGZSA-N
MW194.27 g/mol
LogP3.13
Rot. Bonds2

About (2Z)-2-spiro[3.4]octan-3-ylidenebutanoic acid

(2Z)-2-spiro[3.4]octan-3-ylidenebutanoic acid (PubChem CID 165441153) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (2Z)-2-spiro[3.4]octan-3-ylidenebutanoic acid.

Molecular Properties

Compound Name(2Z)-2-spiro[3.4]octan-3-ylidenebutanoic acid
PubChem CID165441153
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(2Z)-2-spiro[3.4]octan-3-ylidenebutanoic acid
SMILESCC/C(C(=O)O)=C1\CCC12CCCC2
InChIInChI=1S/C12H18O2/c1-2-9(11(13)14)10-5-8-12(10)6-3-4-7-12/h2-8H2,1H3,(H,13,14)/b10-9-
InChIKeyQAUPFHVKKVDTIP-KTKRTIGZSA-N
XLogP3.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 53.13
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 (2Z)-2-spiro[3.4]octan-3-ylidenebutanoic acid?
The IUPAC name of (2Z)-2-spiro[3.4]octan-3-ylidenebutanoic acid (CID 165441153) is (2Z)-2-spiro[3.4]octan-3-ylidenebutanoic acid.
What is the SMILES notation for (2Z)-2-spiro[3.4]octan-3-ylidenebutanoic acid?
The canonical SMILES for (2Z)-2-spiro[3.4]octan-3-ylidenebutanoic acid is CC/C(C(=O)O)=C1\CCC12CCCC2.
What is the InChIKey of (2Z)-2-spiro[3.4]octan-3-ylidenebutanoic acid?
The InChIKey is QAUPFHVKKVDTIP-KTKRTIGZSA-N. The full InChI is InChI=1S/C12H18O2/c1-2-9(11(13)14)10-5-8-12(10)6-3-4-7-12/h2-8H2,1H3,(H,13,14)/b10-9-.
What are the key properties of (2Z)-2-spiro[3.4]octan-3-ylidenebutanoic acid?
(2Z)-2-spiro[3.4]octan-3-ylidenebutanoic acid has a molecular weight of 194.27 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-spiro[3.4]octan-3-ylidenebutanoic acid is sourced from PubChem (CID 165441153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).