[(2E,6E,10E)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C30H44O4 — CID 102064462

IUPAC[(2E,6E,10E)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESC=C(C)C1CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C1OC(=O)C12CCC(C)(C(=O)O1)C2(C)C
InChIInChI=1S/C30H44O4/c1-20(2)24-16-15-22(4)13-9-11-21(3)12-10-14-23(5)19-25(24)33-27(32)30-18-17-29(8,26(31)34-30)28(30,6)7/h12-13,19,24-25H,1,9-11,14-18H2,2-8H3/b21-12+,22-13+,23-19+
InChIKeyXPONBLPQQPCUGY-YISVINQMSA-N
MW468.68 g/mol
LogP7.41
Rot. Bonds3

About [(2E,6E,10E)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

[(2E,6E,10E)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 102064462) has the molecular formula C30H44O4 and a molecular weight of 468.68 g/mol. Its IUPAC name is [(2E,6E,10E)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name[(2E,6E,10E)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID102064462
Molecular FormulaC30H44O4
Molecular Weight468.68 g/mol
Exact Mass468.32
IUPAC Name[(2E,6E,10E)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESC=C(C)C1CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C1OC(=O)C12CCC(C)(C(=O)O1)C2(C)C
InChIInChI=1S/C30H44O4/c1-20(2)24-16-15-22(4)13-9-11-21(3)12-10-14-23(5)19-25(24)33-27(32)30-18-17-29(8,26(31)34-30)28(30,6)7/h12-13,19,24-25H,1,9-11,14-18H2,2-8H3/b21-12+,22-13+,23-19+
InChIKeyXPONBLPQQPCUGY-YISVINQMSA-N
XLogP7.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2E,6E,10E)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2E,6E,10E)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of [(2E,6E,10E)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 102064462) is [(2E,6E,10E)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for [(2E,6E,10E)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for [(2E,6E,10E)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is C=C(C)C1CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C1OC(=O)C12CCC(C)(C(=O)O1)C2(C)C.
What is the InChIKey of [(2E,6E,10E)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is XPONBLPQQPCUGY-YISVINQMSA-N. The full InChI is InChI=1S/C30H44O4/c1-20(2)24-16-15-22(4)13-9-11-21(3)12-10-14-23(5)19-25(24)33-27(32)30-18-17-29(8,26(31)34-30)28(30,6)7/h12-13,19,24-25H,1,9-11,14-18H2,2-8H3/b21-12+,22-13+,23-19+.
What are the key properties of [(2E,6E,10E)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
[(2E,6E,10E)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 468.68 g/mol, XLogP of 7.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E,10E)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 102064462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).