1-butan-2-yl-3-[7-(3-butan-2-ylphenyl)-4-methyloctan-2-yl]benzene;ethane;nonan-2-ylidenecyclobutane

C56H110 — CID 156747032

IUPAC1-butan-2-yl-3-[7-(3-butan-2-ylphenyl)-4-methyloctan-2-yl]benzene;ethane;nonan-2-ylidenecyclobutane
SMILESCC.CC.CC.CC.CC.CC.CC.CCC(C)c1cccc(C(C)CCC(C)CC(C)c2cccc(C(C)CC)c2)c1.CCCCCCCC(C)=C1CCC1
InChIInChI=1S/C29H44.C13H24.7C2H6/c1-8-22(4)26-12-10-14-28(19-26)24(6)17-16-21(3)18-25(7)29-15-11-13-27(20-29)23(5)9-2;1-3-4-5-6-7-9-12(2)13-10-8-11-13;7*1-2/h10-15,19-25H,8-9,16-18H2,1-7H3;3-11H2,1-2H3;7*1-2H3
InChIKeyWEISDCCMAGOZQN-UHFFFAOYSA-N
MW783.50 g/mol
LogP21.46
Rot. Bonds17

About 1-butan-2-yl-3-[7-(3-butan-2-ylphenyl)-4-methyloctan-2-yl]benzene;ethane;nonan-2-ylidenecyclobutane

1-butan-2-yl-3-[7-(3-butan-2-ylphenyl)-4-methyloctan-2-yl]benzene;ethane;nonan-2-ylidenecyclobutane (PubChem CID 156747032) has the molecular formula C56H110 and a molecular weight of 783.50 g/mol. Its IUPAC name is 1-butan-2-yl-3-[7-(3-butan-2-ylphenyl)-4-methyloctan-2-yl]benzene;ethane;nonan-2-ylidenecyclobutane.

Molecular Properties

Compound Name1-butan-2-yl-3-[7-(3-butan-2-ylphenyl)-4-methyloctan-2-yl]benzene;ethane;nonan-2-ylidenecyclobutane
PubChem CID156747032
Molecular FormulaC56H110
Molecular Weight783.50 g/mol
Exact Mass782.86
IUPAC Name1-butan-2-yl-3-[7-(3-butan-2-ylphenyl)-4-methyloctan-2-yl]benzene;ethane;nonan-2-ylidenecyclobutane
SMILESCC.CC.CC.CC.CC.CC.CC.CCC(C)c1cccc(C(C)CCC(C)CC(C)c2cccc(C(C)CC)c2)c1.CCCCCCCC(C)=C1CCC1
InChIInChI=1S/C29H44.C13H24.7C2H6/c1-8-22(4)26-12-10-14-28(19-26)24(6)17-16-21(3)18-25(7)29-15-11-13-27(20-29)23(5)9-2;1-3-4-5-6-7-9-12(2)13-10-8-11-13;7*1-2/h10-15,19-25H,8-9,16-18H2,1-7H3;3-11H2,1-2H3;7*1-2H3
InChIKeyWEISDCCMAGOZQN-UHFFFAOYSA-N
XLogP21.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.50
LogP ≤ 521.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-butan-2-yl-3-[7-(3-butan-2-ylphenyl)-4-methyloctan-2-yl]benzene;ethane;nonan-2-ylidenecyclobutane with MolForge

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Related Compounds

undecan-2-ylidenecyclobutane
CID 123541607
3-pentadecan-2-ylphenol
CID 57199867
nonan-2-ylidenecyclopropane
CID 11446546
1-[(2S)-hexan-2-yl]-3-methylbenzene
CID 177146416
(3-methyl-1-phenyldodecyl)benzene
CID 91396098
1-decan-2-yl-3-ethylbenzene
CID 123801933
1-decan-2-yl-3-octylbenzene
CID 173491759
1-methyl-4-(5-methylundecan-2-yl)benzene
CID 90908464
4-methylheptan-2-ylbenzene
CID 21055597
3-methyl-1-phenylundecan-1-amine
CID 174237329
sulfuric acid;tridecan-2-ylbenzene
CID 70428622
methyl 4-(4-methyldodecan-2-yl)benzenesulfonate;methyl 4-(5-methyldodecan-2-yl)benzenesulfonate;methyl 4-(6-methyldodecan-3-yl)benzenesulfonate;methyl 4-(7-methyldodecan-2-yl)benzenesulfonate;methyl 4-(10-methyldodecan-2-yl)benzenesulfonate;methyl 4-tridecan-2-ylbenzenesulfonate
CID 158789110

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[7-(3-butan-2-ylphenyl)-4-methyloctan-2-yl]benzene;ethane;nonan-2-ylidenecyclobutane?
The IUPAC name of 1-butan-2-yl-3-[7-(3-butan-2-ylphenyl)-4-methyloctan-2-yl]benzene;ethane;nonan-2-ylidenecyclobutane (CID 156747032) is 1-butan-2-yl-3-[7-(3-butan-2-ylphenyl)-4-methyloctan-2-yl]benzene;ethane;nonan-2-ylidenecyclobutane.
What is the SMILES notation for 1-butan-2-yl-3-[7-(3-butan-2-ylphenyl)-4-methyloctan-2-yl]benzene;ethane;nonan-2-ylidenecyclobutane?
The canonical SMILES for 1-butan-2-yl-3-[7-(3-butan-2-ylphenyl)-4-methyloctan-2-yl]benzene;ethane;nonan-2-ylidenecyclobutane is CC.CC.CC.CC.CC.CC.CC.CCC(C)c1cccc(C(C)CCC(C)CC(C)c2cccc(C(C)CC)c2)c1.CCCCCCCC(C)=C1CCC1.
What is the InChIKey of 1-butan-2-yl-3-[7-(3-butan-2-ylphenyl)-4-methyloctan-2-yl]benzene;ethane;nonan-2-ylidenecyclobutane?
The InChIKey is WEISDCCMAGOZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44.C13H24.7C2H6/c1-8-22(4)26-12-10-14-28(19-26)24(6)17-16-21(3)18-25(7)29-15-11-13-27(20-29)23(5)9-2;1-3-4-5-6-7-9-12(2)13-10-8-11-13;7*1-2/h10-15,19-25H,8-9,16-18H2,1-7H3;3-11H2,1-2H3;7*1-2H3.
What are the key properties of 1-butan-2-yl-3-[7-(3-butan-2-ylphenyl)-4-methyloctan-2-yl]benzene;ethane;nonan-2-ylidenecyclobutane?
1-butan-2-yl-3-[7-(3-butan-2-ylphenyl)-4-methyloctan-2-yl]benzene;ethane;nonan-2-ylidenecyclobutane has a molecular weight of 783.50 g/mol, XLogP of 21.46, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[7-(3-butan-2-ylphenyl)-4-methyloctan-2-yl]benzene;ethane;nonan-2-ylidenecyclobutane is sourced from PubChem (CID 156747032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).