2-methylhex-5-en-3-yn-2-yl (2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

C15H18O2 — CID 91751122

IUPAC2-methylhex-5-en-3-yn-2-yl (2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC=CC#CC(C)(C)OC(=O)[C@@H]1C[C@H]2C=CC1C2
InChIInChI=1S/C15H18O2/c1-4-5-8-15(2,3)17-14(16)13-10-11-6-7-12(13)9-11/h4,6-7,11-13H,1,9-10H2,2-3H3/t11-,12?,13+/m0/s1
InChIKeyCUXQPFYTGKBHMG-IAMFDIQRSA-N
MW230.31 g/mol
LogP2.71
Rot. Bonds2

About 2-methylhex-5-en-3-yn-2-yl (2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

2-methylhex-5-en-3-yn-2-yl (2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 91751122) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-methylhex-5-en-3-yn-2-yl (2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name2-methylhex-5-en-3-yn-2-yl (2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID91751122
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name2-methylhex-5-en-3-yn-2-yl (2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC=CC#CC(C)(C)OC(=O)[C@@H]1C[C@H]2C=CC1C2
InChIInChI=1S/C15H18O2/c1-4-5-8-15(2,3)17-14(16)13-10-11-6-7-12(13)9-11/h4,6-7,11-13H,1,9-10H2,2-3H3/t11-,12?,13+/m0/s1
InChIKeyCUXQPFYTGKBHMG-IAMFDIQRSA-N
XLogP2.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylhex-5-en-3-yn-2-yl (2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 2-methylhex-5-en-3-yn-2-yl (2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 91751122) is 2-methylhex-5-en-3-yn-2-yl (2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 2-methylhex-5-en-3-yn-2-yl (2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 2-methylhex-5-en-3-yn-2-yl (2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is C=CC#CC(C)(C)OC(=O)[C@@H]1C[C@H]2C=CC1C2.
What is the InChIKey of 2-methylhex-5-en-3-yn-2-yl (2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is CUXQPFYTGKBHMG-IAMFDIQRSA-N. The full InChI is InChI=1S/C15H18O2/c1-4-5-8-15(2,3)17-14(16)13-10-11-6-7-12(13)9-11/h4,6-7,11-13H,1,9-10H2,2-3H3/t11-,12?,13+/m0/s1.
What are the key properties of 2-methylhex-5-en-3-yn-2-yl (2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
2-methylhex-5-en-3-yn-2-yl (2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 230.31 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhex-5-en-3-yn-2-yl (2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 91751122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).