methyl 5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate

C21H32O2 — CID 14262527

IUPACmethyl 5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate
SMILESCOC(=O)C1(C)CCCC2(C)C3CCC4(C)C=CC3(CCC12)C4
InChIInChI=1S/C21H32O2/c1-18-10-6-16-19(2)8-5-9-20(3,17(22)23-4)15(19)7-11-21(16,14-18)13-12-18/h12-13,15-16H,5-11,14H2,1-4H3
InChIKeyQBQDOLZACGWJRX-UHFFFAOYSA-N
MW316.49 g/mol
LogP5.13
Rot. Bonds1

About methyl 5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate

methyl 5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate (PubChem CID 14262527) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is methyl 5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate.

Molecular Properties

Compound Namemethyl 5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate
PubChem CID14262527
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Namemethyl 5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate
SMILESCOC(=O)C1(C)CCCC2(C)C3CCC4(C)C=CC3(CCC12)C4
InChIInChI=1S/C21H32O2/c1-18-10-6-16-19(2)8-5-9-20(3,17(22)23-4)15(19)7-11-21(16,14-18)13-12-18/h12-13,15-16H,5-11,14H2,1-4H3
InChIKeyQBQDOLZACGWJRX-UHFFFAOYSA-N
XLogP5.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate with MolForge

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Related Compounds

Methyl Abietate
CID 173058
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CID 49998
Kaurenoic Acid Methyl Ester
CID 529649
methyl 2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
CID 609116
Methyl-17-oxo-ent-kaur-15-en-19-oate
CID 46233457
Ursonic acid methyl ester
CID 11317330
Methyl oleanonate
CID 10695622
Methyl kaurenoate
CID 5742847
Monoginoic Acid
CID 21122835
Methyl abieta-7,13-dien-18-oate
CID 516981
Methyl isopimarate
CID 3032412
Methyl pimarate
CID 11023516

Frequently Asked Questions

What is the IUPAC name of methyl 5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate?
The IUPAC name of methyl 5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate (CID 14262527) is methyl 5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate.
What is the SMILES notation for methyl 5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate?
The canonical SMILES for methyl 5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate is COC(=O)C1(C)CCCC2(C)C3CCC4(C)C=CC3(CCC12)C4.
What is the InChIKey of methyl 5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate?
The InChIKey is QBQDOLZACGWJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O2/c1-18-10-6-16-19(2)8-5-9-20(3,17(22)23-4)15(19)7-11-21(16,14-18)13-12-18/h12-13,15-16H,5-11,14H2,1-4H3.
What are the key properties of methyl 5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate?
methyl 5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate has a molecular weight of 316.49 g/mol, XLogP of 5.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate is sourced from PubChem (CID 14262527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).