methyl 2-methyl-6-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-2-enoate

C31H48O3 — CID 162998984

IUPACmethyl 2-methyl-6-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-2-enoate
SMILESCOC(=O)C(C)=CCCC(C)C1CCC2(C)C3CCC4C(C)(C)C(=O)CCC45CC35CCC12C
InChIInChI=1S/C31H48O3/c1-20(9-8-10-21(2)26(33)34-7)22-13-15-29(6)24-12-11-23-27(3,4)25(32)14-16-30(23)19-31(24,30)18-17-28(22,29)5/h10,20,22-24H,8-9,11-19H2,1-7H3
InChIKeyWYGNOIJKFWFCPY-UHFFFAOYSA-N
MW468.72 g/mol
LogP7.53
Rot. Bonds5

About methyl 2-methyl-6-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-2-enoate

methyl 2-methyl-6-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-2-enoate (PubChem CID 162998984) has the molecular formula C31H48O3 and a molecular weight of 468.72 g/mol. Its IUPAC name is methyl 2-methyl-6-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-6-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-2-enoate
PubChem CID162998984
Molecular FormulaC31H48O3
Molecular Weight468.72 g/mol
Exact Mass468.36
IUPAC Namemethyl 2-methyl-6-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-2-enoate
SMILESCOC(=O)C(C)=CCCC(C)C1CCC2(C)C3CCC4C(C)(C)C(=O)CCC45CC35CCC12C
InChIInChI=1S/C31H48O3/c1-20(9-8-10-21(2)26(33)34-7)22-13-15-29(6)24-12-11-23-27(3,4)25(32)14-16-30(23)19-31(24,30)18-17-28(22,29)5/h10,20,22-24H,8-9,11-19H2,1-7H3
InChIKeyWYGNOIJKFWFCPY-UHFFFAOYSA-N
XLogP7.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.72
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-6-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-2-enoate?
The IUPAC name of methyl 2-methyl-6-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-2-enoate (CID 162998984) is methyl 2-methyl-6-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-2-enoate.
What is the SMILES notation for methyl 2-methyl-6-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-2-enoate?
The canonical SMILES for methyl 2-methyl-6-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-2-enoate is COC(=O)C(C)=CCCC(C)C1CCC2(C)C3CCC4C(C)(C)C(=O)CCC45CC35CCC12C.
What is the InChIKey of methyl 2-methyl-6-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-2-enoate?
The InChIKey is WYGNOIJKFWFCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48O3/c1-20(9-8-10-21(2)26(33)34-7)22-13-15-29(6)24-12-11-23-27(3,4)25(32)14-16-30(23)19-31(24,30)18-17-28(22,29)5/h10,20,22-24H,8-9,11-19H2,1-7H3.
What are the key properties of methyl 2-methyl-6-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-2-enoate?
methyl 2-methyl-6-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-2-enoate has a molecular weight of 468.72 g/mol, XLogP of 7.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-6-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-2-enoate is sourced from PubChem (CID 162998984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).