1-ethyl-2-henicosylbenzene

C29H52 — CID 141174443

IUPAC1-ethyl-2-henicosylbenzene
SMILESCCCCCCCCCCCCCCCCCCCCCc1ccccc1CC
InChIInChI=1S/C29H52/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29-27-24-23-25-28(29)4-2/h23-25,27H,3-22,26H2,1-2H3
InChIKeyXAJQJJROLQWQAB-UHFFFAOYSA-N
MW400.74 g/mol
LogP10.22
Rot. Bonds21

About 1-ethyl-2-henicosylbenzene

1-ethyl-2-henicosylbenzene (PubChem CID 141174443) has the molecular formula C29H52 and a molecular weight of 400.74 g/mol. Its IUPAC name is 1-ethyl-2-henicosylbenzene.

Molecular Properties

Compound Name1-ethyl-2-henicosylbenzene
PubChem CID141174443
Molecular FormulaC29H52
Molecular Weight400.74 g/mol
Exact Mass400.41
IUPAC Name1-ethyl-2-henicosylbenzene
SMILESCCCCCCCCCCCCCCCCCCCCCc1ccccc1CC
InChIInChI=1S/C29H52/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29-27-24-23-25-28(29)4-2/h23-25,27H,3-22,26H2,1-2H3
InChIKeyXAJQJJROLQWQAB-UHFFFAOYSA-N
XLogP10.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.74
LogP ≤ 510.22
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-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1,2-di(undecyl)benzene
CID 3019479
1,2-dihexylbenzene;hydrate
CID 172833093
carbonic acid;1,2-dihexylbenzene
CID 174444225
carbonic acid;1,2-dioctylbenzene
CID 174715227
dihydroxy(oxo)phosphanium;1,2-dioctylbenzene
CID 67709665
1,2-didecylbenzene;phosphonous acid
CID 70526437
5-(2-pentylphenyl)pentan-1-amine
CID 54207535
(2-heptylphenyl)methanamine
CID 57355618

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-henicosylbenzene?
The IUPAC name of 1-ethyl-2-henicosylbenzene (CID 141174443) is 1-ethyl-2-henicosylbenzene.
What is the SMILES notation for 1-ethyl-2-henicosylbenzene?
The canonical SMILES for 1-ethyl-2-henicosylbenzene is CCCCCCCCCCCCCCCCCCCCCc1ccccc1CC.
What is the InChIKey of 1-ethyl-2-henicosylbenzene?
The InChIKey is XAJQJJROLQWQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29-27-24-23-25-28(29)4-2/h23-25,27H,3-22,26H2,1-2H3.
What are the key properties of 1-ethyl-2-henicosylbenzene?
1-ethyl-2-henicosylbenzene has a molecular weight of 400.74 g/mol, XLogP of 10.22, 21 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-henicosylbenzene is sourced from PubChem (CID 141174443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).