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

C33H54O4 — CID 163079588

IUPAC(3,6,7b-trimethyl-2-oxo-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-6-yl)methyl 6-oxooctadecanoate
SMILESCCCCCCCCCCCCC(=O)CCCCC(=O)OCC1(C)CC2CC(C)=C3C(=O)CC3(C)C2C1
InChIInChI=1S/C33H54O4/c1-5-6-7-8-9-10-11-12-13-14-17-27(34)18-15-16-19-30(36)37-24-32(3)21-26-20-25(2)31-29(35)23-33(31,4)28(26)22-32/h26,28H,5-24H2,1-4H3
InChIKeyABJMSVJRUNONJS-UHFFFAOYSA-N
MW514.79 g/mol
LogP8.70
Rot. Bonds18

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

(3,6,7b-trimethyl-2-oxo-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-6-yl)methyl 6-oxooctadecanoate (PubChem CID 163079588) has the molecular formula C33H54O4 and a molecular weight of 514.79 g/mol. Its IUPAC name is (3,6,7b-trimethyl-2-oxo-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-6-yl)methyl 6-oxooctadecanoate.

Molecular Properties

Compound Name(3,6,7b-trimethyl-2-oxo-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-6-yl)methyl 6-oxooctadecanoate
PubChem CID163079588
Molecular FormulaC33H54O4
Molecular Weight514.79 g/mol
Exact Mass514.40
IUPAC Name(3,6,7b-trimethyl-2-oxo-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-6-yl)methyl 6-oxooctadecanoate
SMILESCCCCCCCCCCCCC(=O)CCCCC(=O)OCC1(C)CC2CC(C)=C3C(=O)CC3(C)C2C1
InChIInChI=1S/C33H54O4/c1-5-6-7-8-9-10-11-12-13-14-17-27(34)18-15-16-19-30(36)37-24-32(3)21-26-20-25(2)31-29(35)23-33(31,4)28(26)22-32/h26,28H,5-24H2,1-4H3
InChIKeyABJMSVJRUNONJS-UHFFFAOYSA-N
XLogP8.70
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.79
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-2-oxo-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-6-yl)methyl 6-oxooctadecanoate?
The IUPAC name of (3,6,7b-trimethyl-2-oxo-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-6-yl)methyl 6-oxooctadecanoate (CID 163079588) is (3,6,7b-trimethyl-2-oxo-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-6-yl)methyl 6-oxooctadecanoate.
What is the SMILES notation for (3,6,7b-trimethyl-2-oxo-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-6-yl)methyl 6-oxooctadecanoate?
The canonical SMILES for (3,6,7b-trimethyl-2-oxo-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-6-yl)methyl 6-oxooctadecanoate is CCCCCCCCCCCCC(=O)CCCCC(=O)OCC1(C)CC2CC(C)=C3C(=O)CC3(C)C2C1.
What is the InChIKey of (3,6,7b-trimethyl-2-oxo-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-6-yl)methyl 6-oxooctadecanoate?
The InChIKey is ABJMSVJRUNONJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H54O4/c1-5-6-7-8-9-10-11-12-13-14-17-27(34)18-15-16-19-30(36)37-24-32(3)21-26-20-25(2)31-29(35)23-33(31,4)28(26)22-32/h26,28H,5-24H2,1-4H3.
What are the key properties of (3,6,7b-trimethyl-2-oxo-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-6-yl)methyl 6-oxooctadecanoate?
(3,6,7b-trimethyl-2-oxo-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-6-yl)methyl 6-oxooctadecanoate has a molecular weight of 514.79 g/mol, XLogP of 8.70, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6,7b-trimethyl-2-oxo-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-6-yl)methyl 6-oxooctadecanoate is sourced from PubChem (CID 163079588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).