(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)methyl octadeca-9,12-dienoate

C33H54O3 — CID 139583818

IUPAC(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)methyl octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OCC1C(C)=CC(=O)C2C(C)(C)CCCC12C
InChIInChI=1S/C33H54O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-30(35)36-26-28-27(2)25-29(34)31-32(3,4)23-21-24-33(28,31)5/h10-11,13-14,25,28,31H,6-9,12,15-24,26H2,1-5H3
InChIKeyAVYWKEFVEJDTNB-UHFFFAOYSA-N
MW498.79 g/mol
LogP9.32
Rot. Bonds16

About (2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)methyl octadeca-9,12-dienoate

(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)methyl octadeca-9,12-dienoate (PubChem CID 139583818) has the molecular formula C33H54O3 and a molecular weight of 498.79 g/mol. Its IUPAC name is (2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)methyl octadeca-9,12-dienoate.

Molecular Properties

Compound Name(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)methyl octadeca-9,12-dienoate
PubChem CID139583818
Molecular FormulaC33H54O3
Molecular Weight498.79 g/mol
Exact Mass498.41
IUPAC Name(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)methyl octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OCC1C(C)=CC(=O)C2C(C)(C)CCCC12C
InChIInChI=1S/C33H54O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-30(35)36-26-28-27(2)25-29(34)31-32(3,4)23-21-24-33(28,31)5/h10-11,13-14,25,28,31H,6-9,12,15-24,26H2,1-5H3
InChIKeyAVYWKEFVEJDTNB-UHFFFAOYSA-N
XLogP9.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.79
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)methyl octadeca-9,12-dienoate?
The IUPAC name of (2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)methyl octadeca-9,12-dienoate (CID 139583818) is (2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)methyl octadeca-9,12-dienoate.
What is the SMILES notation for (2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)methyl octadeca-9,12-dienoate?
The canonical SMILES for (2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)methyl octadeca-9,12-dienoate is CCCCCC=CCC=CCCCCCCCC(=O)OCC1C(C)=CC(=O)C2C(C)(C)CCCC12C.
What is the InChIKey of (2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)methyl octadeca-9,12-dienoate?
The InChIKey is AVYWKEFVEJDTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H54O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-30(35)36-26-28-27(2)25-29(34)31-32(3,4)23-21-24-33(28,31)5/h10-11,13-14,25,28,31H,6-9,12,15-24,26H2,1-5H3.
What are the key properties of (2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)methyl octadeca-9,12-dienoate?
(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)methyl octadeca-9,12-dienoate has a molecular weight of 498.79 g/mol, XLogP of 9.32, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)methyl octadeca-9,12-dienoate is sourced from PubChem (CID 139583818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).