4a-methyl-5-[3-tri(propan-2-yl)silyloxypropyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one

C23H42O2Si — CID 68540827

IUPAC4a-methyl-5-[3-tri(propan-2-yl)silyloxypropyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC(C)[Si](OCCCC1CCCC2=CC(=O)CCC21C)(C(C)C)C(C)C
InChIInChI=1S/C23H42O2Si/c1-17(2)26(18(3)4,19(5)6)25-15-9-12-20-10-8-11-21-16-22(24)13-14-23(20,21)7/h16-20H,8-15H2,1-7H3
InChIKeyWEBRQKQQNVHEOH-UHFFFAOYSA-N
MW378.67 g/mol
LogP7.05
Rot. Bonds8

About 4a-methyl-5-[3-tri(propan-2-yl)silyloxypropyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one

4a-methyl-5-[3-tri(propan-2-yl)silyloxypropyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 68540827) has the molecular formula C23H42O2Si and a molecular weight of 378.67 g/mol. Its IUPAC name is 4a-methyl-5-[3-tri(propan-2-yl)silyloxypropyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name4a-methyl-5-[3-tri(propan-2-yl)silyloxypropyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID68540827
Molecular FormulaC23H42O2Si
Molecular Weight378.67 g/mol
Exact Mass378.30
IUPAC Name4a-methyl-5-[3-tri(propan-2-yl)silyloxypropyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC(C)[Si](OCCCC1CCCC2=CC(=O)CCC21C)(C(C)C)C(C)C
InChIInChI=1S/C23H42O2Si/c1-17(2)26(18(3)4,19(5)6)25-15-9-12-20-10-8-11-21-16-22(24)13-14-23(20,21)7/h16-20H,8-15H2,1-7H3
InChIKeyWEBRQKQQNVHEOH-UHFFFAOYSA-N
XLogP7.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.67
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4a-methyl-5-[3-tri(propan-2-yl)silyloxypropyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of 4a-methyl-5-[3-tri(propan-2-yl)silyloxypropyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 68540827) is 4a-methyl-5-[3-tri(propan-2-yl)silyloxypropyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for 4a-methyl-5-[3-tri(propan-2-yl)silyloxypropyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for 4a-methyl-5-[3-tri(propan-2-yl)silyloxypropyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one is CC(C)[Si](OCCCC1CCCC2=CC(=O)CCC21C)(C(C)C)C(C)C.
What is the InChIKey of 4a-methyl-5-[3-tri(propan-2-yl)silyloxypropyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is WEBRQKQQNVHEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O2Si/c1-17(2)26(18(3)4,19(5)6)25-15-9-12-20-10-8-11-21-16-22(24)13-14-23(20,21)7/h16-20H,8-15H2,1-7H3.
What are the key properties of 4a-methyl-5-[3-tri(propan-2-yl)silyloxypropyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one?
4a-methyl-5-[3-tri(propan-2-yl)silyloxypropyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 378.67 g/mol, XLogP of 7.05, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-methyl-5-[3-tri(propan-2-yl)silyloxypropyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 68540827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).