(E)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]pent-2-enoic acid

C15H22O2 — CID 11673107

IUPAC(E)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]pent-2-enoic acid
SMILESC=C1[C@@H]2CC[C@@H](C2)[C@@]1(C)CC/C=C(\C)C(=O)O
InChIInChI=1S/C15H22O2/c1-10(14(16)17)5-4-8-15(3)11(2)12-6-7-13(15)9-12/h5,12-13H,2,4,6-9H2,1,3H3,(H,16,17)/b10-5+/t12-,13+,15+/m1/s1
InChIKeyPMCPDNGTLRPFQQ-MEPYFGFUSA-N
MW234.34 g/mol
LogP3.79
Rot. Bonds4

About (E)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]pent-2-enoic acid

(E)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]pent-2-enoic acid (PubChem CID 11673107) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (E)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]pent-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]pent-2-enoic acid
PubChem CID11673107
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(E)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]pent-2-enoic acid
SMILESC=C1[C@@H]2CC[C@@H](C2)[C@@]1(C)CC/C=C(\C)C(=O)O
InChIInChI=1S/C15H22O2/c1-10(14(16)17)5-4-8-15(3)11(2)12-6-7-13(15)9-12/h5,12-13H,2,4,6-9H2,1,3H3,(H,16,17)/b10-5+/t12-,13+,15+/m1/s1
InChIKeyPMCPDNGTLRPFQQ-MEPYFGFUSA-N
XLogP3.79
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 ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]pent-2-enoic acid?
The IUPAC name of (E)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]pent-2-enoic acid (CID 11673107) is (E)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]pent-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]pent-2-enoic acid?
The canonical SMILES for (E)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]pent-2-enoic acid is C=C1[C@@H]2CC[C@@H](C2)[C@@]1(C)CC/C=C(\C)C(=O)O.
What is the InChIKey of (E)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]pent-2-enoic acid?
The InChIKey is PMCPDNGTLRPFQQ-MEPYFGFUSA-N. The full InChI is InChI=1S/C15H22O2/c1-10(14(16)17)5-4-8-15(3)11(2)12-6-7-13(15)9-12/h5,12-13H,2,4,6-9H2,1,3H3,(H,16,17)/b10-5+/t12-,13+,15+/m1/s1.
What are the key properties of (E)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]pent-2-enoic acid?
(E)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]pent-2-enoic acid has a molecular weight of 234.34 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]pent-2-enoic acid is sourced from PubChem (CID 11673107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).