methyl 5,9,13-trimethyl-6-(2-methylbut-2-enoyloxy)tetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate

C26H38O4 — CID 163000580

IUPACmethyl 5,9,13-trimethyl-6-(2-methylbut-2-enoyloxy)tetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate
SMILESCC=C(C)C(=O)OC1CCC2(C)C3CCC4(C)C=CC3(CCC2C1(C)C(=O)OC)C4
InChIInChI=1S/C26H38O4/c1-7-17(2)21(27)30-20-10-12-24(4)18(25(20,5)22(28)29-6)9-13-26-15-14-23(3,16-26)11-8-19(24)26/h7,14-15,18-20H,8-13,16H2,1-6H3
InChIKeySGZWGZMHSKQVTP-UHFFFAOYSA-N
MW414.59 g/mol
LogP5.62
Rot. Bonds3

About methyl 5,9,13-trimethyl-6-(2-methylbut-2-enoyloxy)tetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate

methyl 5,9,13-trimethyl-6-(2-methylbut-2-enoyloxy)tetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate (PubChem CID 163000580) has the molecular formula C26H38O4 and a molecular weight of 414.59 g/mol. Its IUPAC name is methyl 5,9,13-trimethyl-6-(2-methylbut-2-enoyloxy)tetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate.

Molecular Properties

Compound Namemethyl 5,9,13-trimethyl-6-(2-methylbut-2-enoyloxy)tetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate
PubChem CID163000580
Molecular FormulaC26H38O4
Molecular Weight414.59 g/mol
Exact Mass414.28
IUPAC Namemethyl 5,9,13-trimethyl-6-(2-methylbut-2-enoyloxy)tetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate
SMILESCC=C(C)C(=O)OC1CCC2(C)C3CCC4(C)C=CC3(CCC2C1(C)C(=O)OC)C4
InChIInChI=1S/C26H38O4/c1-7-17(2)21(27)30-20-10-12-24(4)18(25(20,5)22(28)29-6)9-13-26-15-14-23(3,16-26)11-8-19(24)26/h7,14-15,18-20H,8-13,16H2,1-6H3
InChIKeySGZWGZMHSKQVTP-UHFFFAOYSA-N
XLogP5.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 5,9,13-trimethyl-6-(2-methylbut-2-enoyloxy)tetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5,9,13-trimethyl-6-(2-methylbut-2-enoyloxy)tetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate?
The IUPAC name of methyl 5,9,13-trimethyl-6-(2-methylbut-2-enoyloxy)tetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate (CID 163000580) is methyl 5,9,13-trimethyl-6-(2-methylbut-2-enoyloxy)tetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate.
What is the SMILES notation for methyl 5,9,13-trimethyl-6-(2-methylbut-2-enoyloxy)tetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate?
The canonical SMILES for methyl 5,9,13-trimethyl-6-(2-methylbut-2-enoyloxy)tetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate is CC=C(C)C(=O)OC1CCC2(C)C3CCC4(C)C=CC3(CCC2C1(C)C(=O)OC)C4.
What is the InChIKey of methyl 5,9,13-trimethyl-6-(2-methylbut-2-enoyloxy)tetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate?
The InChIKey is SGZWGZMHSKQVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O4/c1-7-17(2)21(27)30-20-10-12-24(4)18(25(20,5)22(28)29-6)9-13-26-15-14-23(3,16-26)11-8-19(24)26/h7,14-15,18-20H,8-13,16H2,1-6H3.
What are the key properties of methyl 5,9,13-trimethyl-6-(2-methylbut-2-enoyloxy)tetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate?
methyl 5,9,13-trimethyl-6-(2-methylbut-2-enoyloxy)tetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate has a molecular weight of 414.59 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,9,13-trimethyl-6-(2-methylbut-2-enoyloxy)tetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate is sourced from PubChem (CID 163000580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).