[(2Z)-cyclododec-2-en-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C22H34O4 — CID 165430288

IUPAC[(2Z)-cyclododec-2-en-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC12CCC(C(=O)OC3/C=C\CCCCCCCCC3)(OC1=O)C2(C)C
InChIInChI=1S/C22H34O4/c1-20(2)21(3)15-16-22(20,26-18(21)23)19(24)25-17-13-11-9-7-5-4-6-8-10-12-14-17/h11,13,17H,4-10,12,14-16H2,1-3H3/b13-11-
InChIKeyLIBXEFHIEGCCRU-QBFSEMIESA-N
MW362.51 g/mol
LogP5.10
Rot. Bonds2

About [(2Z)-cyclododec-2-en-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

[(2Z)-cyclododec-2-en-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 165430288) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is [(2Z)-cyclododec-2-en-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name[(2Z)-cyclododec-2-en-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID165430288
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name[(2Z)-cyclododec-2-en-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC12CCC(C(=O)OC3/C=C\CCCCCCCCC3)(OC1=O)C2(C)C
InChIInChI=1S/C22H34O4/c1-20(2)21(3)15-16-22(20,26-18(21)23)19(24)25-17-13-11-9-7-5-4-6-8-10-12-14-17/h11,13,17H,4-10,12,14-16H2,1-3H3/b13-11-
InChIKeyLIBXEFHIEGCCRU-QBFSEMIESA-N
XLogP5.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2Z)-cyclododec-2-en-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2Z)-cyclododec-2-en-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of [(2Z)-cyclododec-2-en-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 165430288) is [(2Z)-cyclododec-2-en-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for [(2Z)-cyclododec-2-en-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for [(2Z)-cyclododec-2-en-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is CC12CCC(C(=O)OC3/C=C\CCCCCCCCC3)(OC1=O)C2(C)C.
What is the InChIKey of [(2Z)-cyclododec-2-en-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is LIBXEFHIEGCCRU-QBFSEMIESA-N. The full InChI is InChI=1S/C22H34O4/c1-20(2)21(3)15-16-22(20,26-18(21)23)19(24)25-17-13-11-9-7-5-4-6-8-10-12-14-17/h11,13,17H,4-10,12,14-16H2,1-3H3/b13-11-.
What are the key properties of [(2Z)-cyclododec-2-en-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
[(2Z)-cyclododec-2-en-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 362.51 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-cyclododec-2-en-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 165430288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).