2-methyl-3-methylidene-6-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)heptanoic acid

C31H48O3 — CID 78385012

IUPAC2-methyl-3-methylidene-6-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)heptanoic acid
SMILESC=C(CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(=O)CCC45CC35CCC12C)C(C)C(=O)O
InChIInChI=1S/C31H48O3/c1-19(21(3)26(33)34)8-9-20(2)22-12-14-29(7)24-11-10-23-27(4,5)25(32)13-15-30(23)18-31(24,30)17-16-28(22,29)6/h20-24H,1,8-18H2,2-7H3,(H,33,34)
InChIKeyHTNUCKDQVIZWMJ-UHFFFAOYSA-N
MW468.72 g/mol
LogP7.69
Rot. Bonds6

About 2-methyl-3-methylidene-6-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)heptanoic acid

2-methyl-3-methylidene-6-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)heptanoic acid (PubChem CID 78385012) has the molecular formula C31H48O3 and a molecular weight of 468.72 g/mol. Its IUPAC name is 2-methyl-3-methylidene-6-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)heptanoic acid.

Molecular Properties

Compound Name2-methyl-3-methylidene-6-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)heptanoic acid
PubChem CID78385012
Molecular FormulaC31H48O3
Molecular Weight468.72 g/mol
Exact Mass468.36
IUPAC Name2-methyl-3-methylidene-6-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)heptanoic acid
SMILESC=C(CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(=O)CCC45CC35CCC12C)C(C)C(=O)O
InChIInChI=1S/C31H48O3/c1-19(21(3)26(33)34)8-9-20(2)22-12-14-29(7)24-11-10-23-27(4,5)25(32)13-15-30(23)18-31(24,30)17-16-28(22,29)6/h20-24H,1,8-18H2,2-7H3,(H,33,34)
InChIKeyHTNUCKDQVIZWMJ-UHFFFAOYSA-N
XLogP7.69
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.72
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-methylidene-6-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)heptanoic acid?
The IUPAC name of 2-methyl-3-methylidene-6-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)heptanoic acid (CID 78385012) is 2-methyl-3-methylidene-6-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)heptanoic acid.
What is the SMILES notation for 2-methyl-3-methylidene-6-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)heptanoic acid?
The canonical SMILES for 2-methyl-3-methylidene-6-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)heptanoic acid is C=C(CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(=O)CCC45CC35CCC12C)C(C)C(=O)O.
What is the InChIKey of 2-methyl-3-methylidene-6-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)heptanoic acid?
The InChIKey is HTNUCKDQVIZWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48O3/c1-19(21(3)26(33)34)8-9-20(2)22-12-14-29(7)24-11-10-23-27(4,5)25(32)13-15-30(23)18-31(24,30)17-16-28(22,29)6/h20-24H,1,8-18H2,2-7H3,(H,33,34).
What are the key properties of 2-methyl-3-methylidene-6-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)heptanoic acid?
2-methyl-3-methylidene-6-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)heptanoic acid has a molecular weight of 468.72 g/mol, XLogP of 7.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-methylidene-6-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)heptanoic acid is sourced from PubChem (CID 78385012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).