(E)-3-(7-methylspiro[3.5]nonan-2-yl)prop-2-enoic acid

C13H20O2 — CID 156559657

IUPAC(E)-3-(7-methylspiro[3.5]nonan-2-yl)prop-2-enoic acid
SMILESCC1CCC2(CC1)CC(/C=C/C(=O)O)C2
InChIInChI=1S/C13H20O2/c1-10-4-6-13(7-5-10)8-11(9-13)2-3-12(14)15/h2-3,10-11H,4-9H2,1H3,(H,14,15)/b3-2+
InChIKeyRVBSMKFFZXYIEC-NSCUHMNNSA-N
MW208.30 g/mol
LogP3.23
Rot. Bonds2

About (E)-3-(7-methylspiro[3.5]nonan-2-yl)prop-2-enoic acid

(E)-3-(7-methylspiro[3.5]nonan-2-yl)prop-2-enoic acid (PubChem CID 156559657) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (E)-3-(7-methylspiro[3.5]nonan-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(7-methylspiro[3.5]nonan-2-yl)prop-2-enoic acid
PubChem CID156559657
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(E)-3-(7-methylspiro[3.5]nonan-2-yl)prop-2-enoic acid
SMILESCC1CCC2(CC1)CC(/C=C/C(=O)O)C2
InChIInChI=1S/C13H20O2/c1-10-4-6-13(7-5-10)8-11(9-13)2-3-12(14)15/h2-3,10-11H,4-9H2,1H3,(H,14,15)/b3-2+
InChIKeyRVBSMKFFZXYIEC-NSCUHMNNSA-N
XLogP3.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.23
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 (E)-3-(7-methylspiro[3.5]nonan-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(7-methylspiro[3.5]nonan-2-yl)prop-2-enoic acid (CID 156559657) is (E)-3-(7-methylspiro[3.5]nonan-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(7-methylspiro[3.5]nonan-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(7-methylspiro[3.5]nonan-2-yl)prop-2-enoic acid is CC1CCC2(CC1)CC(/C=C/C(=O)O)C2.
What is the InChIKey of (E)-3-(7-methylspiro[3.5]nonan-2-yl)prop-2-enoic acid?
The InChIKey is RVBSMKFFZXYIEC-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H20O2/c1-10-4-6-13(7-5-10)8-11(9-13)2-3-12(14)15/h2-3,10-11H,4-9H2,1H3,(H,14,15)/b3-2+.
What are the key properties of (E)-3-(7-methylspiro[3.5]nonan-2-yl)prop-2-enoic acid?
(E)-3-(7-methylspiro[3.5]nonan-2-yl)prop-2-enoic acid has a molecular weight of 208.30 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-methylspiro[3.5]nonan-2-yl)prop-2-enoic acid is sourced from PubChem (CID 156559657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).