5-butoxy-3-butoxycarbonyl-2-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-oxopentanoic acid

C29H48O8 — CID 163017270

About 5-butoxy-3-butoxycarbonyl-2-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-oxopentanoic acid

5-butoxy-3-butoxycarbonyl-2-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-oxopentanoic acid (PubChem CID 163017270) has the molecular formula C29H48O8 and a molecular weight of 524.70 g/mol. Its IUPAC name is 5-butoxy-3-butoxycarbonyl-2-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-butoxy-3-butoxycarbonyl-2-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-oxopentanoic acid
• PubChem CID: 163017270
• Molecular Formula: C29H48O8
• Molecular Weight: 524.70 g/mol
• Exact Mass: 524.33
• IUPAC Name: 5-butoxy-3-butoxycarbonyl-2-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-oxopentanoic acid
• SMILES: C=C1CCC2C(C)(CO)CCCC2(C)C1COC(C(=O)O)C(CC(=O)OCCCC)C(=O)OCCCC
• InChI: InChI=1S/C29H48O8/c1-6-8-15-35-24(31)17-21(27(34)36-16-9-7-2)25(26(32)33)37-18-22-20(3)11-12-23-28(4,19-30)13-10-14-29(22,23)5/h21-23,25,30H,3,6-19H2,1-2,4-5H3,(H,32,33)
• InChIKey: SXVSSYHDQPCPKI-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.70
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-3-butoxycarbonyl-2-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-oxopentanoic acid?

The IUPAC name of 5-butoxy-3-butoxycarbonyl-2-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-oxopentanoic acid (CID 163017270) is 5-butoxy-3-butoxycarbonyl-2-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-oxopentanoic acid.

What is the SMILES notation for 5-butoxy-3-butoxycarbonyl-2-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-oxopentanoic acid?

The canonical SMILES for 5-butoxy-3-butoxycarbonyl-2-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-oxopentanoic acid is C=C1CCC2C(C)(CO)CCCC2(C)C1COC(C(=O)O)C(CC(=O)OCCCC)C(=O)OCCCC.

What is the InChIKey of 5-butoxy-3-butoxycarbonyl-2-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-oxopentanoic acid?

The InChIKey is SXVSSYHDQPCPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O8/c1-6-8-15-35-24(31)17-21(27(34)36-16-9-7-2)25(26(32)33)37-18-22-20(3)11-12-23-28(4,19-30)13-10-14-29(22,23)5/h21-23,25,30H,3,6-19H2,1-2,4-5H3,(H,32,33).

What are the key properties of 5-butoxy-3-butoxycarbonyl-2-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-oxopentanoic acid?

5-butoxy-3-butoxycarbonyl-2-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-oxopentanoic acid has a molecular weight of 524.70 g/mol, XLogP of 4.92, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butoxy-3-butoxycarbonyl-2-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-oxopentanoic acid is sourced from PubChem (CID 163017270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).