(E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enoic acid

C15H22O2 — CID 14059029

IUPAC(E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enoic acid
SMILESC/C(=C\CCC1(C)C2CC3C(C2)C31C)C(=O)O
InChIInChI=1S/C15H22O2/c1-9(13(16)17)5-4-6-14(2)10-7-11-12(8-10)15(11,14)3/h5,10-12H,4,6-8H2,1-3H3,(H,16,17)/b9-5+
InChIKeyNZSCHTYUGUVLHG-WEVVVXLNSA-N
MW234.34 g/mol
LogP3.48
Rot. Bonds4

About (E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enoic acid

(E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enoic acid (PubChem CID 14059029) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enoic acid.

Molecular Properties

Compound Name(E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enoic acid
PubChem CID14059029
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enoic acid
SMILESC/C(=C\CCC1(C)C2CC3C(C2)C31C)C(=O)O
InChIInChI=1S/C15H22O2/c1-9(13(16)17)5-4-6-14(2)10-7-11-12(8-10)15(11,14)3/h5,10-12H,4,6-8H2,1-3H3,(H,16,17)/b9-5+
InChIKeyNZSCHTYUGUVLHG-WEVVVXLNSA-N
XLogP3.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.48
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)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enoic acid?
The IUPAC name of (E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enoic acid (CID 14059029) is (E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enoic acid.
What is the SMILES notation for (E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enoic acid?
The canonical SMILES for (E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enoic acid is C/C(=C\CCC1(C)C2CC3C(C2)C31C)C(=O)O.
What is the InChIKey of (E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enoic acid?
The InChIKey is NZSCHTYUGUVLHG-WEVVVXLNSA-N. The full InChI is InChI=1S/C15H22O2/c1-9(13(16)17)5-4-6-14(2)10-7-11-12(8-10)15(11,14)3/h5,10-12H,4,6-8H2,1-3H3,(H,16,17)/b9-5+.
What are the key properties of (E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enoic acid?
(E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enoic acid has a molecular weight of 234.34 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enoic acid is sourced from PubChem (CID 14059029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).