1-[4-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]phenyl]propan-1-one

C19H26O — CID 22825751

IUPAC1-[4-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(C2CCC[C@H]3CCCC[C@H]23)cc1
InChIInChI=1S/C19H26O/c1-2-19(20)16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h10-14,17-18H,2-9H2,1H3/t14-,17+,18?/m1/s1
InChIKeyYCWNIFNMGJTZLI-NAVMLSPISA-N
MW270.42 g/mol
LogP5.35
Rot. Bonds3

About 1-[4-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]phenyl]propan-1-one

1-[4-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]phenyl]propan-1-one (PubChem CID 22825751) has the molecular formula C19H26O and a molecular weight of 270.42 g/mol. Its IUPAC name is 1-[4-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]phenyl]propan-1-one
PubChem CID22825751
Molecular FormulaC19H26O
Molecular Weight270.42 g/mol
Exact Mass270.20
IUPAC Name1-[4-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(C2CCC[C@H]3CCCC[C@H]23)cc1
InChIInChI=1S/C19H26O/c1-2-19(20)16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h10-14,17-18H,2-9H2,1H3/t14-,17+,18?/m1/s1
InChIKeyYCWNIFNMGJTZLI-NAVMLSPISA-N
XLogP5.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.42
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]phenyl]propan-1-one?
The IUPAC name of 1-[4-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]phenyl]propan-1-one (CID 22825751) is 1-[4-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]phenyl]propan-1-one is CCC(=O)c1ccc(C2CCC[C@H]3CCCC[C@H]23)cc1.
What is the InChIKey of 1-[4-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]phenyl]propan-1-one?
The InChIKey is YCWNIFNMGJTZLI-NAVMLSPISA-N. The full InChI is InChI=1S/C19H26O/c1-2-19(20)16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h10-14,17-18H,2-9H2,1H3/t14-,17+,18?/m1/s1.
What are the key properties of 1-[4-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]phenyl]propan-1-one?
1-[4-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]phenyl]propan-1-one has a molecular weight of 270.42 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]phenyl]propan-1-one is sourced from PubChem (CID 22825751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).