1-hexadecyl-2-pentylbenzene

C27H48 — CID 53438584

IUPAC1-hexadecyl-2-pentylbenzene
SMILESCCCCCCCCCCCCCCCCc1ccccc1CCCCC
InChIInChI=1S/C27H48/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-23-27-25-21-20-24-26(27)22-18-6-4-2/h20-21,24-25H,3-19,22-23H2,1-2H3
InChIKeyDRROIWQFBMVSKZ-UHFFFAOYSA-N
MW372.68 g/mol
LogP9.44
Rot. Bonds19

About 1-hexadecyl-2-pentylbenzene

1-hexadecyl-2-pentylbenzene (PubChem CID 53438584) has the molecular formula C27H48 and a molecular weight of 372.68 g/mol. Its IUPAC name is 1-hexadecyl-2-pentylbenzene.

Molecular Properties

Compound Name1-hexadecyl-2-pentylbenzene
PubChem CID53438584
Molecular FormulaC27H48
Molecular Weight372.68 g/mol
Exact Mass372.38
IUPAC Name1-hexadecyl-2-pentylbenzene
SMILESCCCCCCCCCCCCCCCCc1ccccc1CCCCC
InChIInChI=1S/C27H48/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-23-27-25-21-20-24-26(27)22-18-6-4-2/h20-21,24-25H,3-19,22-23H2,1-2H3
InChIKeyDRROIWQFBMVSKZ-UHFFFAOYSA-N
XLogP9.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.68
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1,2-di(nonadecyl)benzene
CID 101289987
1,2-di(undecyl)benzene
CID 3019479
1,2-dihexylbenzene;hydrate
CID 172833093
1-ethyl-2-henicosylbenzene
CID 141174443
1,2-didecylbenzene;phosphonous acid
CID 70526437
carbonic acid;1,2-dihexylbenzene
CID 174444225
1-(chloromethyl)-2-decylbenzene
CID 14385709
(2-heptylphenyl)methanamine
CID 57355618
(2-octylphenyl)methanol
CID 19826681
1-(2-fluoroethyl)-2-hexylbenzene
CID 141319097

Frequently Asked Questions

What is the IUPAC name of 1-hexadecyl-2-pentylbenzene?
The IUPAC name of 1-hexadecyl-2-pentylbenzene (CID 53438584) is 1-hexadecyl-2-pentylbenzene.
What is the SMILES notation for 1-hexadecyl-2-pentylbenzene?
The canonical SMILES for 1-hexadecyl-2-pentylbenzene is CCCCCCCCCCCCCCCCc1ccccc1CCCCC.
What is the InChIKey of 1-hexadecyl-2-pentylbenzene?
The InChIKey is DRROIWQFBMVSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-23-27-25-21-20-24-26(27)22-18-6-4-2/h20-21,24-25H,3-19,22-23H2,1-2H3.
What are the key properties of 1-hexadecyl-2-pentylbenzene?
1-hexadecyl-2-pentylbenzene has a molecular weight of 372.68 g/mol, XLogP of 9.44, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-2-pentylbenzene is sourced from PubChem (CID 53438584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).