1-(3-methyl-4-phenylbut-2-en-2-yl)-2-octadecylbenzene

C35H54 — CID 175247099

IUPAC1-(3-methyl-4-phenylbut-2-en-2-yl)-2-octadecylbenzene
SMILESCCCCCCCCCCCCCCCCCCc1ccccc1C(C)=C(C)Cc1ccccc1
InChIInChI=1S/C35H54/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27-34-28-23-24-29-35(34)32(3)31(2)30-33-25-20-19-21-26-33/h19-21,23-26,28-29H,4-18,22,27,30H2,1-3H3
InChIKeyUYRJFPZOPUQTNZ-UHFFFAOYSA-N
MW474.82 g/mol
LogP11.53
Rot. Bonds20

About 1-(3-methyl-4-phenylbut-2-en-2-yl)-2-octadecylbenzene

1-(3-methyl-4-phenylbut-2-en-2-yl)-2-octadecylbenzene (PubChem CID 175247099) has the molecular formula C35H54 and a molecular weight of 474.82 g/mol. Its IUPAC name is 1-(3-methyl-4-phenylbut-2-en-2-yl)-2-octadecylbenzene.

Molecular Properties

Compound Name1-(3-methyl-4-phenylbut-2-en-2-yl)-2-octadecylbenzene
PubChem CID175247099
Molecular FormulaC35H54
Molecular Weight474.82 g/mol
Exact Mass474.42
IUPAC Name1-(3-methyl-4-phenylbut-2-en-2-yl)-2-octadecylbenzene
SMILESCCCCCCCCCCCCCCCCCCc1ccccc1C(C)=C(C)Cc1ccccc1
InChIInChI=1S/C35H54/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27-34-28-23-24-29-35(34)32(3)31(2)30-33-25-20-19-21-26-33/h19-21,23-26,28-29H,4-18,22,27,30H2,1-3H3
InChIKeyUYRJFPZOPUQTNZ-UHFFFAOYSA-N
XLogP11.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.82
LogP ≤ 511.53
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

2-octylbenzamide
CID 11148995
azane;2-octylbenzoic acid
CID 70171834
CID 159889030
CID 159889030
N-[1-(2-dodecylphenyl)ethylidene]hydroxylamine
CID 86160120
magnesium;2-hexylbenzoic acid;hydride
CID 173426888
hexylbenzene;hydrogen peroxide
CID 90001206
phenyl-(2-tridecylphenyl)methanone
CID 159151783
1-dodecyl-2-hexylbenzene
CID 19371073
1,2-di(undecyl)benzene
CID 3019479
1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-4-phenylbut-2-en-2-yl)-2-octadecylbenzene?
The IUPAC name of 1-(3-methyl-4-phenylbut-2-en-2-yl)-2-octadecylbenzene (CID 175247099) is 1-(3-methyl-4-phenylbut-2-en-2-yl)-2-octadecylbenzene.
What is the SMILES notation for 1-(3-methyl-4-phenylbut-2-en-2-yl)-2-octadecylbenzene?
The canonical SMILES for 1-(3-methyl-4-phenylbut-2-en-2-yl)-2-octadecylbenzene is CCCCCCCCCCCCCCCCCCc1ccccc1C(C)=C(C)Cc1ccccc1.
What is the InChIKey of 1-(3-methyl-4-phenylbut-2-en-2-yl)-2-octadecylbenzene?
The InChIKey is UYRJFPZOPUQTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27-34-28-23-24-29-35(34)32(3)31(2)30-33-25-20-19-21-26-33/h19-21,23-26,28-29H,4-18,22,27,30H2,1-3H3.
What are the key properties of 1-(3-methyl-4-phenylbut-2-en-2-yl)-2-octadecylbenzene?
1-(3-methyl-4-phenylbut-2-en-2-yl)-2-octadecylbenzene has a molecular weight of 474.82 g/mol, XLogP of 11.53, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-4-phenylbut-2-en-2-yl)-2-octadecylbenzene is sourced from PubChem (CID 175247099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).