5-methoxy-2,2-dipentyl-3,4-dihydronaphthalen-1-one

C21H32O2 — CID 10543468

IUPAC5-methoxy-2,2-dipentyl-3,4-dihydronaphthalen-1-one
SMILESCCCCCC1(CCCCC)CCc2c(OC)cccc2C1=O
InChIInChI=1S/C21H32O2/c1-4-6-8-14-21(15-9-7-5-2)16-13-17-18(20(21)22)11-10-12-19(17)23-3/h10-12H,4-9,13-16H2,1-3H3
InChIKeyKXAUVHJRTVMOMQ-UHFFFAOYSA-N
MW316.49 g/mol
LogP5.97
Rot. Bonds9

About 5-methoxy-2,2-dipentyl-3,4-dihydronaphthalen-1-one

5-methoxy-2,2-dipentyl-3,4-dihydronaphthalen-1-one (PubChem CID 10543468) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is 5-methoxy-2,2-dipentyl-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name5-methoxy-2,2-dipentyl-3,4-dihydronaphthalen-1-one
PubChem CID10543468
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name5-methoxy-2,2-dipentyl-3,4-dihydronaphthalen-1-one
SMILESCCCCCC1(CCCCC)CCc2c(OC)cccc2C1=O
InChIInChI=1S/C21H32O2/c1-4-6-8-14-21(15-9-7-5-2)16-13-17-18(20(21)22)11-10-12-19(17)23-3/h10-12H,4-9,13-16H2,1-3H3
InChIKeyKXAUVHJRTVMOMQ-UHFFFAOYSA-N
XLogP5.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-methoxy-2,2-dipentyl-3,4-dihydronaphthalen-1-one?
The IUPAC name of 5-methoxy-2,2-dipentyl-3,4-dihydronaphthalen-1-one (CID 10543468) is 5-methoxy-2,2-dipentyl-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for 5-methoxy-2,2-dipentyl-3,4-dihydronaphthalen-1-one?
The canonical SMILES for 5-methoxy-2,2-dipentyl-3,4-dihydronaphthalen-1-one is CCCCCC1(CCCCC)CCc2c(OC)cccc2C1=O.
What is the InChIKey of 5-methoxy-2,2-dipentyl-3,4-dihydronaphthalen-1-one?
The InChIKey is KXAUVHJRTVMOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O2/c1-4-6-8-14-21(15-9-7-5-2)16-13-17-18(20(21)22)11-10-12-19(17)23-3/h10-12H,4-9,13-16H2,1-3H3.
What are the key properties of 5-methoxy-2,2-dipentyl-3,4-dihydronaphthalen-1-one?
5-methoxy-2,2-dipentyl-3,4-dihydronaphthalen-1-one has a molecular weight of 316.49 g/mol, XLogP of 5.97, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2,2-dipentyl-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 10543468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).