3-butan-2-yloxy-2-methyl-2-(6-octyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-oxopropanoic acid

C26H38O5 — CID 67541706

IUPAC3-butan-2-yloxy-2-methyl-2-(6-octyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-oxopropanoic acid
SMILESCCCCCCCCc1ccc2c(c1)CCC(C(C)(C(=O)O)C(=O)OC(C)CC)C2=O
InChIInChI=1S/C26H38O5/c1-5-7-8-9-10-11-12-19-13-15-21-20(17-19)14-16-22(23(21)27)26(4,24(28)29)25(30)31-18(3)6-2/h13,15,17-18,22H,5-12,14,16H2,1-4H3,(H,28,29)
InChIKeyFFJBGJCANDNIKT-UHFFFAOYSA-N
MW430.59 g/mol
LogP5.77
Rot. Bonds12

About 3-butan-2-yloxy-2-methyl-2-(6-octyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-oxopropanoic acid

3-butan-2-yloxy-2-methyl-2-(6-octyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-oxopropanoic acid (PubChem CID 67541706) has the molecular formula C26H38O5 and a molecular weight of 430.59 g/mol. Its IUPAC name is 3-butan-2-yloxy-2-methyl-2-(6-octyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-butan-2-yloxy-2-methyl-2-(6-octyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-oxopropanoic acid
PubChem CID67541706
Molecular FormulaC26H38O5
Molecular Weight430.59 g/mol
Exact Mass430.27
IUPAC Name3-butan-2-yloxy-2-methyl-2-(6-octyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-oxopropanoic acid
SMILESCCCCCCCCc1ccc2c(c1)CCC(C(C)(C(=O)O)C(=O)OC(C)CC)C2=O
InChIInChI=1S/C26H38O5/c1-5-7-8-9-10-11-12-19-13-15-21-20(17-19)14-16-22(23(21)27)26(4,24(28)29)25(30)31-18(3)6-2/h13,15,17-18,22H,5-12,14,16H2,1-4H3,(H,28,29)
InChIKeyFFJBGJCANDNIKT-UHFFFAOYSA-N
XLogP5.77
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-butan-2-yloxy-2-methyl-2-(6-octyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-oxopropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

5-octyl-2,3-dihydroinden-1-one
CID 67248522
(2S)-2-amino-2-[(7S)-3-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]propan-1-ol
CID 71098235
diethyl 2-acetamido-2-[(2S)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanedioate
CID 98052609
2-butan-2-yloxycarbonyl-2-[2-(4-octylphenyl)ethyl]-5-(oxan-2-yloxy)pentanoic acid
CID 70148000
[(2S)-2-amino-2-[(2R)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propyl] dihydrogen phosphate
CID 25192006
[2-amino-3-hydroxy-2-[(2R)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propoxy]-trihydroxyphosphanium
CID 70846424
N-[1,3-dihydroxy-2-[(2R)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propan-2-yl]acetamide
CID 98052612
6-hexyl-1,2,3,4-tetrahydroanthracene-9,10-dione
CID 57083921
1-oxo-6-[2-(4-pentylphenyl)ethynyl]-3,4-dihydro-2H-naphthalene-2-carbonitrile
CID 139659265
(NE)-N-(5-pentyl-2,3-dihydroinden-1-ylidene)hydroxylamine
CID 87785621
1-(7-nonyl-9H-fluoren-2-yl)ethanone
CID 12721144
2-amino-2-(2-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)propan-1-ol
CID 25018299

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yloxy-2-methyl-2-(6-octyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-oxopropanoic acid?
The IUPAC name of 3-butan-2-yloxy-2-methyl-2-(6-octyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-oxopropanoic acid (CID 67541706) is 3-butan-2-yloxy-2-methyl-2-(6-octyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-oxopropanoic acid.
What is the SMILES notation for 3-butan-2-yloxy-2-methyl-2-(6-octyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-oxopropanoic acid?
The canonical SMILES for 3-butan-2-yloxy-2-methyl-2-(6-octyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-oxopropanoic acid is CCCCCCCCc1ccc2c(c1)CCC(C(C)(C(=O)O)C(=O)OC(C)CC)C2=O.
What is the InChIKey of 3-butan-2-yloxy-2-methyl-2-(6-octyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-oxopropanoic acid?
The InChIKey is FFJBGJCANDNIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O5/c1-5-7-8-9-10-11-12-19-13-15-21-20(17-19)14-16-22(23(21)27)26(4,24(28)29)25(30)31-18(3)6-2/h13,15,17-18,22H,5-12,14,16H2,1-4H3,(H,28,29).
What are the key properties of 3-butan-2-yloxy-2-methyl-2-(6-octyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-oxopropanoic acid?
3-butan-2-yloxy-2-methyl-2-(6-octyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-oxopropanoic acid has a molecular weight of 430.59 g/mol, XLogP of 5.77, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yloxy-2-methyl-2-(6-octyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-oxopropanoic acid is sourced from PubChem (CID 67541706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).