1,3-bis(3-ethyldodecan-3-yl)benzene

C34H62 — CID 150177069

IUPAC1,3-bis(3-ethyldodecan-3-yl)benzene
SMILESCCCCCCCCCC(CC)(CC)c1cccc(C(CC)(CC)CCCCCCCCC)c1
InChIInChI=1S/C34H62/c1-7-13-15-17-19-21-23-28-33(9-3,10-4)31-26-25-27-32(30-31)34(11-5,12-6)29-24-22-20-18-16-14-8-2/h25-27,30H,7-24,28-29H2,1-6H3
InChIKeyFKQJUMGKEFBYTH-UHFFFAOYSA-N
MW470.87 g/mol
LogP12.08
Rot. Bonds22

About 1,3-bis(3-ethyldodecan-3-yl)benzene

1,3-bis(3-ethyldodecan-3-yl)benzene (PubChem CID 150177069) has the molecular formula C34H62 and a molecular weight of 470.87 g/mol. Its IUPAC name is 1,3-bis(3-ethyldodecan-3-yl)benzene.

Molecular Properties

Compound Name1,3-bis(3-ethyldodecan-3-yl)benzene
PubChem CID150177069
Molecular FormulaC34H62
Molecular Weight470.87 g/mol
Exact Mass470.49
IUPAC Name1,3-bis(3-ethyldodecan-3-yl)benzene
SMILESCCCCCCCCCC(CC)(CC)c1cccc(C(CC)(CC)CCCCCCCCC)c1
InChIInChI=1S/C34H62/c1-7-13-15-17-19-21-23-28-33(9-3,10-4)31-26-25-27-32(30-31)34(11-5,12-6)29-24-22-20-18-16-14-8-2/h25-27,30H,7-24,28-29H2,1-6H3
InChIKeyFKQJUMGKEFBYTH-UHFFFAOYSA-N
XLogP12.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.87
LogP ≤ 512.08
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-ethyl-2-phenyldecan-1-ol
CID 66058928
2-ethyl-2-phenylnonan-1-ol
CID 66057887
3-(chloromethyl)undecan-3-ylbenzene
CID 66033821
5-butylhexadecan-5-ylbenzene
CID 173084700
1-[1-chloro-2-(chloromethyl)octan-2-yl]-3-fluorobenzene
CID 79453317
2-(3-fluorophenyl)-2-pentylpropane-1,3-diol
CID 79449979
N,2-diethyl-2-phenyldecan-1-amine
CID 63507626
2-(2-bromophenyl)-6-(3-ethylundecan-3-yl)naphthalene
CID 155109185
2-(8-ethylpentadecan-8-yl)phenol
CID 87184015
2-(11-ethylhenicosan-11-yl)phenol
CID 87183827
15-phenylnonacosan-15-ylbenzene
CID 141310981
1-bromo-3-(3-methylnonan-3-yl)benzene
CID 134535746

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3-ethyldodecan-3-yl)benzene?
The IUPAC name of 1,3-bis(3-ethyldodecan-3-yl)benzene (CID 150177069) is 1,3-bis(3-ethyldodecan-3-yl)benzene.
What is the SMILES notation for 1,3-bis(3-ethyldodecan-3-yl)benzene?
The canonical SMILES for 1,3-bis(3-ethyldodecan-3-yl)benzene is CCCCCCCCCC(CC)(CC)c1cccc(C(CC)(CC)CCCCCCCCC)c1.
What is the InChIKey of 1,3-bis(3-ethyldodecan-3-yl)benzene?
The InChIKey is FKQJUMGKEFBYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H62/c1-7-13-15-17-19-21-23-28-33(9-3,10-4)31-26-25-27-32(30-31)34(11-5,12-6)29-24-22-20-18-16-14-8-2/h25-27,30H,7-24,28-29H2,1-6H3.
What are the key properties of 1,3-bis(3-ethyldodecan-3-yl)benzene?
1,3-bis(3-ethyldodecan-3-yl)benzene has a molecular weight of 470.87 g/mol, XLogP of 12.08, 22 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3-ethyldodecan-3-yl)benzene is sourced from PubChem (CID 150177069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).