2-hexadecanoyl-3,4,4a,5-tetrahydro-2H-naphthalen-1-one

C26H42O2 — CID 141007472

IUPAC2-hexadecanoyl-3,4,4a,5-tetrahydro-2H-naphthalen-1-one
SMILESCCCCCCCCCCCCCCCC(=O)C1CCC2CC=CC=C2C1=O
InChIInChI=1S/C26H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-25(27)24-21-20-22-17-15-16-18-23(22)26(24)28/h15-16,18,22,24H,2-14,17,19-21H2,1H3
InChIKeyNNKCFFCESKPAJT-UHFFFAOYSA-N
MW386.62 g/mol
LogP7.52
Rot. Bonds15

About 2-hexadecanoyl-3,4,4a,5-tetrahydro-2H-naphthalen-1-one

2-hexadecanoyl-3,4,4a,5-tetrahydro-2H-naphthalen-1-one (PubChem CID 141007472) has the molecular formula C26H42O2 and a molecular weight of 386.62 g/mol. Its IUPAC name is 2-hexadecanoyl-3,4,4a,5-tetrahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name2-hexadecanoyl-3,4,4a,5-tetrahydro-2H-naphthalen-1-one
PubChem CID141007472
Molecular FormulaC26H42O2
Molecular Weight386.62 g/mol
Exact Mass386.32
IUPAC Name2-hexadecanoyl-3,4,4a,5-tetrahydro-2H-naphthalen-1-one
SMILESCCCCCCCCCCCCCCCC(=O)C1CCC2CC=CC=C2C1=O
InChIInChI=1S/C26H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-25(27)24-21-20-22-17-15-16-18-23(22)26(24)28/h15-16,18,22,24H,2-14,17,19-21H2,1H3
InChIKeyNNKCFFCESKPAJT-UHFFFAOYSA-N
XLogP7.52
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.62
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 59066894
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CID 140969179
1-decanoyl-3-methylpyrrolidin-2-one
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3-decanoylpiperidin-2-one
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CID 101058020
octadecane-9,10-dione
CID 10902085
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CID 175447711
2-butoxycyclohexa-2,4-diene-1-carboxylic acid
CID 89337689
1-cyclohexyldecan-1-one
CID 63409715
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CID 14669715

Frequently Asked Questions

What is the IUPAC name of 2-hexadecanoyl-3,4,4a,5-tetrahydro-2H-naphthalen-1-one?
The IUPAC name of 2-hexadecanoyl-3,4,4a,5-tetrahydro-2H-naphthalen-1-one (CID 141007472) is 2-hexadecanoyl-3,4,4a,5-tetrahydro-2H-naphthalen-1-one.
What is the SMILES notation for 2-hexadecanoyl-3,4,4a,5-tetrahydro-2H-naphthalen-1-one?
The canonical SMILES for 2-hexadecanoyl-3,4,4a,5-tetrahydro-2H-naphthalen-1-one is CCCCCCCCCCCCCCCC(=O)C1CCC2CC=CC=C2C1=O.
What is the InChIKey of 2-hexadecanoyl-3,4,4a,5-tetrahydro-2H-naphthalen-1-one?
The InChIKey is NNKCFFCESKPAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-25(27)24-21-20-22-17-15-16-18-23(22)26(24)28/h15-16,18,22,24H,2-14,17,19-21H2,1H3.
What are the key properties of 2-hexadecanoyl-3,4,4a,5-tetrahydro-2H-naphthalen-1-one?
2-hexadecanoyl-3,4,4a,5-tetrahydro-2H-naphthalen-1-one has a molecular weight of 386.62 g/mol, XLogP of 7.52, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecanoyl-3,4,4a,5-tetrahydro-2H-naphthalen-1-one is sourced from PubChem (CID 141007472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).