4-[5-(7-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentoxy]-4-oxobutanoic acid

C24H40O5 — CID 75368756

IUPAC4-[5-(7-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentoxy]-4-oxobutanoic acid
SMILESC=C1CCC2C(C)(C)CC(O)CC2(C)C1CCC(C)CCOC(=O)CCC(=O)O
InChIInChI=1S/C24H40O5/c1-16(12-13-29-22(28)11-10-21(26)27)6-8-19-17(2)7-9-20-23(3,4)14-18(25)15-24(19,20)5/h16,18-20,25H,2,6-15H2,1,3-5H3,(H,26,27)
InChIKeyRJFVWGBZBUWHAM-UHFFFAOYSA-N
MW408.58 g/mol
LogP4.97
Rot. Bonds9

About 4-[5-(7-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentoxy]-4-oxobutanoic acid

4-[5-(7-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentoxy]-4-oxobutanoic acid (PubChem CID 75368756) has the molecular formula C24H40O5 and a molecular weight of 408.58 g/mol. Its IUPAC name is 4-[5-(7-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-(7-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentoxy]-4-oxobutanoic acid
PubChem CID75368756
Molecular FormulaC24H40O5
Molecular Weight408.58 g/mol
Exact Mass408.29
IUPAC Name4-[5-(7-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentoxy]-4-oxobutanoic acid
SMILESC=C1CCC2C(C)(C)CC(O)CC2(C)C1CCC(C)CCOC(=O)CCC(=O)O
InChIInChI=1S/C24H40O5/c1-16(12-13-29-22(28)11-10-21(26)27)6-8-19-17(2)7-9-20-23(3,4)14-18(25)15-24(19,20)5/h16,18-20,25H,2,6-15H2,1,3-5H3,(H,26,27)
InChIKeyRJFVWGBZBUWHAM-UHFFFAOYSA-N
XLogP4.97
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.58
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[5-(7-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentoxy]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(7-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[5-(7-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentoxy]-4-oxobutanoic acid (CID 75368756) is 4-[5-(7-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-(7-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-(7-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentoxy]-4-oxobutanoic acid is C=C1CCC2C(C)(C)CC(O)CC2(C)C1CCC(C)CCOC(=O)CCC(=O)O.
What is the InChIKey of 4-[5-(7-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentoxy]-4-oxobutanoic acid?
The InChIKey is RJFVWGBZBUWHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O5/c1-16(12-13-29-22(28)11-10-21(26)27)6-8-19-17(2)7-9-20-23(3,4)14-18(25)15-24(19,20)5/h16,18-20,25H,2,6-15H2,1,3-5H3,(H,26,27).
What are the key properties of 4-[5-(7-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentoxy]-4-oxobutanoic acid?
4-[5-(7-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentoxy]-4-oxobutanoic acid has a molecular weight of 408.58 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(7-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentoxy]-4-oxobutanoic acid is sourced from PubChem (CID 75368756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).