1,2-dicyclohexylhexadecan-1-one

C28H52O — CID 142760088

IUPAC1,2-dicyclohexylhexadecan-1-one
SMILESCCCCCCCCCCCCCCC(C(=O)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C28H52O/c1-2-3-4-5-6-7-8-9-10-11-12-19-24-27(25-20-15-13-16-21-25)28(29)26-22-17-14-18-23-26/h25-27H,2-24H2,1H3
InChIKeyBGYLDAYUMMPQAZ-UHFFFAOYSA-N
MW404.72 g/mol
LogP9.42
Rot. Bonds16

About 1,2-dicyclohexylhexadecan-1-one

1,2-dicyclohexylhexadecan-1-one (PubChem CID 142760088) has the molecular formula C28H52O and a molecular weight of 404.72 g/mol. Its IUPAC name is 1,2-dicyclohexylhexadecan-1-one.

Molecular Properties

Compound Name1,2-dicyclohexylhexadecan-1-one
PubChem CID142760088
Molecular FormulaC28H52O
Molecular Weight404.72 g/mol
Exact Mass404.40
IUPAC Name1,2-dicyclohexylhexadecan-1-one
SMILESCCCCCCCCCCCCCCC(C(=O)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C28H52O/c1-2-3-4-5-6-7-8-9-10-11-12-19-24-27(25-20-15-13-16-21-25)28(29)26-22-17-14-18-23-26/h25-27H,2-24H2,1H3
InChIKeyBGYLDAYUMMPQAZ-UHFFFAOYSA-N
XLogP9.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.72
LogP ≤ 59.42
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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CID 19004831
2-cyclopentyltridecanoic acid
CID 22665117
2-cyclohexyl-12-hydroxyoctadecanamide
CID 174957428
(2S)-2-cyclobutylheptanoic acid
CID 99988049
2-cyclopropylnonanoic acid
CID 139682006
2-cyclopropylhexadecanoic acid
CID 67041212
6-pentadecan-3-ylcycloundecane-1-carboxylic acid
CID 71129172
1-cyclooctylundecan-1-ol
CID 80603651
1-cycloheptyldecylcycloheptane
CID 20559033
hexadecan-8-ylcyclohexane
CID 91510029
1-cyclohexylheptylcyclohexane
CID 16404
2-cyclobutylhexanoic acid
CID 102568246

Frequently Asked Questions

What is the IUPAC name of 1,2-dicyclohexylhexadecan-1-one?
The IUPAC name of 1,2-dicyclohexylhexadecan-1-one (CID 142760088) is 1,2-dicyclohexylhexadecan-1-one.
What is the SMILES notation for 1,2-dicyclohexylhexadecan-1-one?
The canonical SMILES for 1,2-dicyclohexylhexadecan-1-one is CCCCCCCCCCCCCCC(C(=O)C1CCCCC1)C1CCCCC1.
What is the InChIKey of 1,2-dicyclohexylhexadecan-1-one?
The InChIKey is BGYLDAYUMMPQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52O/c1-2-3-4-5-6-7-8-9-10-11-12-19-24-27(25-20-15-13-16-21-25)28(29)26-22-17-14-18-23-26/h25-27H,2-24H2,1H3.
What are the key properties of 1,2-dicyclohexylhexadecan-1-one?
1,2-dicyclohexylhexadecan-1-one has a molecular weight of 404.72 g/mol, XLogP of 9.42, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dicyclohexylhexadecan-1-one is sourced from PubChem (CID 142760088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).