(3,6,7b-trimethyl-4-oxo-1,2,5,7-tetrahydrocyclobuta[e]inden-6-yl)methyl octadecanoate

C33H54O3 — CID 162968603

IUPAC(3,6,7b-trimethyl-4-oxo-1,2,5,7-tetrahydrocyclobuta[e]inden-6-yl)methyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC1(C)CC2=C(C1)C1(C)CCC1=C(C)C2=O
InChIInChI=1S/C33H54O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30(34)36-25-32(3)23-27-29(24-32)33(4)22-21-28(33)26(2)31(27)35/h5-25H2,1-4H3
InChIKeyUTSRTAUYLDAFIC-UHFFFAOYSA-N
MW498.79 g/mol
LogP9.59
Rot. Bonds18

About (3,6,7b-trimethyl-4-oxo-1,2,5,7-tetrahydrocyclobuta[e]inden-6-yl)methyl octadecanoate

(3,6,7b-trimethyl-4-oxo-1,2,5,7-tetrahydrocyclobuta[e]inden-6-yl)methyl octadecanoate (PubChem CID 162968603) has the molecular formula C33H54O3 and a molecular weight of 498.79 g/mol. Its IUPAC name is (3,6,7b-trimethyl-4-oxo-1,2,5,7-tetrahydrocyclobuta[e]inden-6-yl)methyl octadecanoate.

Molecular Properties

Compound Name(3,6,7b-trimethyl-4-oxo-1,2,5,7-tetrahydrocyclobuta[e]inden-6-yl)methyl octadecanoate
PubChem CID162968603
Molecular FormulaC33H54O3
Molecular Weight498.79 g/mol
Exact Mass498.41
IUPAC Name(3,6,7b-trimethyl-4-oxo-1,2,5,7-tetrahydrocyclobuta[e]inden-6-yl)methyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC1(C)CC2=C(C1)C1(C)CCC1=C(C)C2=O
InChIInChI=1S/C33H54O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30(34)36-25-32(3)23-27-29(24-32)33(4)22-21-28(33)26(2)31(27)35/h5-25H2,1-4H3
InChIKeyUTSRTAUYLDAFIC-UHFFFAOYSA-N
XLogP9.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.79
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,6,7b-trimethyl-4-oxo-1,2,5,7-tetrahydrocyclobuta[e]inden-6-yl)methyl octadecanoate?
The IUPAC name of (3,6,7b-trimethyl-4-oxo-1,2,5,7-tetrahydrocyclobuta[e]inden-6-yl)methyl octadecanoate (CID 162968603) is (3,6,7b-trimethyl-4-oxo-1,2,5,7-tetrahydrocyclobuta[e]inden-6-yl)methyl octadecanoate.
What is the SMILES notation for (3,6,7b-trimethyl-4-oxo-1,2,5,7-tetrahydrocyclobuta[e]inden-6-yl)methyl octadecanoate?
The canonical SMILES for (3,6,7b-trimethyl-4-oxo-1,2,5,7-tetrahydrocyclobuta[e]inden-6-yl)methyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC1(C)CC2=C(C1)C1(C)CCC1=C(C)C2=O.
What is the InChIKey of (3,6,7b-trimethyl-4-oxo-1,2,5,7-tetrahydrocyclobuta[e]inden-6-yl)methyl octadecanoate?
The InChIKey is UTSRTAUYLDAFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H54O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30(34)36-25-32(3)23-27-29(24-32)33(4)22-21-28(33)26(2)31(27)35/h5-25H2,1-4H3.
What are the key properties of (3,6,7b-trimethyl-4-oxo-1,2,5,7-tetrahydrocyclobuta[e]inden-6-yl)methyl octadecanoate?
(3,6,7b-trimethyl-4-oxo-1,2,5,7-tetrahydrocyclobuta[e]inden-6-yl)methyl octadecanoate has a molecular weight of 498.79 g/mol, XLogP of 9.59, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6,7b-trimethyl-4-oxo-1,2,5,7-tetrahydrocyclobuta[e]inden-6-yl)methyl octadecanoate is sourced from PubChem (CID 162968603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).