5-naphthalen-1-ylheptadecan-2-one

C27H40O — CID 142778100

IUPAC5-naphthalen-1-ylheptadecan-2-one
SMILESCCCCCCCCCCCCC(CCC(C)=O)c1cccc2ccccc12
InChIInChI=1S/C27H40O/c1-3-4-5-6-7-8-9-10-11-12-16-25(22-21-23(2)28)27-20-15-18-24-17-13-14-19-26(24)27/h13-15,17-20,25H,3-12,16,21-22H2,1-2H3
InChIKeyAPMKUZRUEASRFI-UHFFFAOYSA-N
MW380.62 g/mol
LogP8.60
Rot. Bonds15

About 5-naphthalen-1-ylheptadecan-2-one

5-naphthalen-1-ylheptadecan-2-one (PubChem CID 142778100) has the molecular formula C27H40O and a molecular weight of 380.62 g/mol. Its IUPAC name is 5-naphthalen-1-ylheptadecan-2-one.

Molecular Properties

Compound Name5-naphthalen-1-ylheptadecan-2-one
PubChem CID142778100
Molecular FormulaC27H40O
Molecular Weight380.62 g/mol
Exact Mass380.31
IUPAC Name5-naphthalen-1-ylheptadecan-2-one
SMILESCCCCCCCCCCCCC(CCC(C)=O)c1cccc2ccccc12
InChIInChI=1S/C27H40O/c1-3-4-5-6-7-8-9-10-11-12-16-25(22-21-23(2)28)27-20-15-18-24-17-13-14-19-26(24)27/h13-15,17-20,25H,3-12,16,21-22H2,1-2H3
InChIKeyAPMKUZRUEASRFI-UHFFFAOYSA-N
XLogP8.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.62
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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1-decan-5-ylnaphthalene
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2-naphthalen-1-yldodecanoic acid
CID 23333439
1-tridecan-7-ylanthracene
CID 150514951
2-naphthalen-1-ylhexan-1-ol
CID 57029231
3-naphthalen-1-ylheptan-1-amine
CID 142028314
2-pentadecan-6-ylphenol
CID 66865451
7-(2-hydroxyphenyl)octadecanoic acid
CID 101311355
[5-(dimethylamino)-2-naphthalen-1-ylpentyl] hexanoate
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N-(1-naphthalen-1-ylethyl)tetradecanamide
CID 86181225

Frequently Asked Questions

What is the IUPAC name of 5-naphthalen-1-ylheptadecan-2-one?
The IUPAC name of 5-naphthalen-1-ylheptadecan-2-one (CID 142778100) is 5-naphthalen-1-ylheptadecan-2-one.
What is the SMILES notation for 5-naphthalen-1-ylheptadecan-2-one?
The canonical SMILES for 5-naphthalen-1-ylheptadecan-2-one is CCCCCCCCCCCCC(CCC(C)=O)c1cccc2ccccc12.
What is the InChIKey of 5-naphthalen-1-ylheptadecan-2-one?
The InChIKey is APMKUZRUEASRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O/c1-3-4-5-6-7-8-9-10-11-12-16-25(22-21-23(2)28)27-20-15-18-24-17-13-14-19-26(24)27/h13-15,17-20,25H,3-12,16,21-22H2,1-2H3.
What are the key properties of 5-naphthalen-1-ylheptadecan-2-one?
5-naphthalen-1-ylheptadecan-2-one has a molecular weight of 380.62 g/mol, XLogP of 8.60, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-naphthalen-1-ylheptadecan-2-one is sourced from PubChem (CID 142778100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).