2-(6-oxoundecyl)-3,4-dihydro-2H-naphthalen-1-one

C21H30O2 — CID 70527220

IUPAC2-(6-oxoundecyl)-3,4-dihydro-2H-naphthalen-1-one
SMILESCCCCCC(=O)CCCCCC1CCc2ccccc2C1=O
InChIInChI=1S/C21H30O2/c1-2-3-5-12-19(22)13-7-4-6-11-18-16-15-17-10-8-9-14-20(17)21(18)23/h8-10,14,18H,2-7,11-13,15-16H2,1H3
InChIKeyPJNDCZMHRACPQP-UHFFFAOYSA-N
MW314.47 g/mol
LogP5.53
Rot. Bonds10

About 2-(6-oxoundecyl)-3,4-dihydro-2H-naphthalen-1-one

2-(6-oxoundecyl)-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 70527220) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is 2-(6-oxoundecyl)-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name2-(6-oxoundecyl)-3,4-dihydro-2H-naphthalen-1-one
PubChem CID70527220
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name2-(6-oxoundecyl)-3,4-dihydro-2H-naphthalen-1-one
SMILESCCCCCC(=O)CCCCCC1CCc2ccccc2C1=O
InChIInChI=1S/C21H30O2/c1-2-3-5-12-19(22)13-7-4-6-11-18-16-15-17-10-8-9-14-20(17)21(18)23/h8-10,14,18H,2-7,11-13,15-16H2,1H3
InChIKeyPJNDCZMHRACPQP-UHFFFAOYSA-N
XLogP5.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.53
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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Related Compounds

6-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)hexanoic acid
CID 18623264
2-propyl-3,4-dihydro-2H-naphthalen-1-one
CID 10877906
2-(3-hydroxypropyl)-3,4-dihydro-2H-naphthalen-1-one
CID 79429583
2-[3-(2-methoxyethoxy)propyl]-3,4-dihydro-2H-naphthalen-1-one
CID 103410639
(1R)-1-hexadecyl-2,3-dihydro-1H-indene
CID 98094176
2-(3-oxo-3-piperidin-1-ylpropyl)-3,4-dihydro-2H-naphthalen-1-one
CID 22104550
2-amino-N-methyl-N-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]acetamide
CID 59124308
2-(cyclopropylmethyl)-3,4-dihydro-2H-naphthalen-1-one
CID 79429212
3-[2-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)ethyl]piperidine-2,6-dione
CID 91165365
1-cyclopropyltritriacontan-16-one
CID 175774225
1,1'-biphenyl;heptadecan-9-one
CID 19613965
(1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-ethylhexanoate
CID 142706898

Frequently Asked Questions

What is the IUPAC name of 2-(6-oxoundecyl)-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 2-(6-oxoundecyl)-3,4-dihydro-2H-naphthalen-1-one (CID 70527220) is 2-(6-oxoundecyl)-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 2-(6-oxoundecyl)-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 2-(6-oxoundecyl)-3,4-dihydro-2H-naphthalen-1-one is CCCCCC(=O)CCCCCC1CCc2ccccc2C1=O.
What is the InChIKey of 2-(6-oxoundecyl)-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is PJNDCZMHRACPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O2/c1-2-3-5-12-19(22)13-7-4-6-11-18-16-15-17-10-8-9-14-20(17)21(18)23/h8-10,14,18H,2-7,11-13,15-16H2,1H3.
What are the key properties of 2-(6-oxoundecyl)-3,4-dihydro-2H-naphthalen-1-one?
2-(6-oxoundecyl)-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 314.47 g/mol, XLogP of 5.53, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-oxoundecyl)-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 70527220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).