4-[(4,4,6a,6b,8a,14b-hexamethyl-12-prop-1-en-2-yl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-3-yl)oxy]-4-oxobutanoic acid

C35H56O4 — CID 142132780

About 4-[(4,4,6a,6b,8a,14b-hexamethyl-12-prop-1-en-2-yl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-3-yl)oxy]-4-oxobutanoic acid

4-[(4,4,6a,6b,8a,14b-hexamethyl-12-prop-1-en-2-yl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-3-yl)oxy]-4-oxobutanoic acid (PubChem CID 142132780) has the molecular formula C35H56O4 and a molecular weight of 540.83 g/mol. Its IUPAC name is 4-[(4,4,6a,6b,8a,14b-hexamethyl-12-prop-1-en-2-yl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-3-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[(4,4,6a,6b,8a,14b-hexamethyl-12-prop-1-en-2-yl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-3-yl)oxy]-4-oxobutanoic acid
• PubChem CID: 142132780
• Molecular Formula: C35H56O4
• Molecular Weight: 540.83 g/mol
• Exact Mass: 540.42
• IUPAC Name: 4-[(4,4,6a,6b,8a,14b-hexamethyl-12-prop-1-en-2-yl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-3-yl)oxy]-4-oxobutanoic acid
• SMILES: C=C(C)C1CCCC2(C)CCC3(C)C(CCC4C5(C)CCC(OC(=O)CCC(=O)O)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C35H56O4/c1-22(2)23-10-9-17-32(5)20-21-34(7)24(30(23)32)11-12-26-33(6)18-16-27(39-29(38)14-13-28(36)37)31(3,4)25(33)15-19-35(26,34)8/h23-27,30H,1,9-21H2,2-8H3,(H,36,37)
• InChIKey: WVIVIYFIRFUYTJ-UHFFFAOYSA-N
• XLogP: 8.83
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.83
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(4,4,6a,6b,8a,14b-hexamethyl-12-prop-1-en-2-yl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-3-yl)oxy]-4-oxobutanoic acid?

The IUPAC name of 4-[(4,4,6a,6b,8a,14b-hexamethyl-12-prop-1-en-2-yl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-3-yl)oxy]-4-oxobutanoic acid (CID 142132780) is 4-[(4,4,6a,6b,8a,14b-hexamethyl-12-prop-1-en-2-yl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-3-yl)oxy]-4-oxobutanoic acid.

What is the SMILES notation for 4-[(4,4,6a,6b,8a,14b-hexamethyl-12-prop-1-en-2-yl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-3-yl)oxy]-4-oxobutanoic acid?

The canonical SMILES for 4-[(4,4,6a,6b,8a,14b-hexamethyl-12-prop-1-en-2-yl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-3-yl)oxy]-4-oxobutanoic acid is C=C(C)C1CCCC2(C)CCC3(C)C(CCC4C5(C)CCC(OC(=O)CCC(=O)O)C(C)(C)C5CCC43C)C12.

What is the InChIKey of 4-[(4,4,6a,6b,8a,14b-hexamethyl-12-prop-1-en-2-yl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-3-yl)oxy]-4-oxobutanoic acid?

The InChIKey is WVIVIYFIRFUYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56O4/c1-22(2)23-10-9-17-32(5)20-21-34(7)24(30(23)32)11-12-26-33(6)18-16-27(39-29(38)14-13-28(36)37)31(3,4)25(33)15-19-35(26,34)8/h23-27,30H,1,9-21H2,2-8H3,(H,36,37).

What are the key properties of 4-[(4,4,6a,6b,8a,14b-hexamethyl-12-prop-1-en-2-yl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-3-yl)oxy]-4-oxobutanoic acid?

4-[(4,4,6a,6b,8a,14b-hexamethyl-12-prop-1-en-2-yl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-3-yl)oxy]-4-oxobutanoic acid has a molecular weight of 540.83 g/mol, XLogP of 8.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4,4,6a,6b,8a,14b-hexamethyl-12-prop-1-en-2-yl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-3-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 142132780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).