1,4-bis[(3R)-3,7-dimethyloctyl]benzene

C26H46 — CID 94774977

IUPAC1,4-bis[(3R)-3,7-dimethyloctyl]benzene
SMILESCC(C)CCC[C@@H](C)CCc1ccc(CC[C@H](C)CCCC(C)C)cc1
InChIInChI=1S/C26H46/c1-21(2)9-7-11-23(5)13-15-25-17-19-26(20-18-25)16-14-24(6)12-8-10-22(3)4/h17-24H,7-16H2,1-6H3/t23-,24-/m1/s1
InChIKeyXTDSXTPHPOPBPO-DNQXCXABSA-N
MW358.65 g/mol
LogP8.48
Rot. Bonds14

About 1,4-bis[(3R)-3,7-dimethyloctyl]benzene

1,4-bis[(3R)-3,7-dimethyloctyl]benzene (PubChem CID 94774977) has the molecular formula C26H46 and a molecular weight of 358.65 g/mol. Its IUPAC name is 1,4-bis[(3R)-3,7-dimethyloctyl]benzene.

Molecular Properties

Compound Name1,4-bis[(3R)-3,7-dimethyloctyl]benzene
PubChem CID94774977
Molecular FormulaC26H46
Molecular Weight358.65 g/mol
Exact Mass358.36
IUPAC Name1,4-bis[(3R)-3,7-dimethyloctyl]benzene
SMILESCC(C)CCC[C@@H](C)CCc1ccc(CC[C@H](C)CCCC(C)C)cc1
InChIInChI=1S/C26H46/c1-21(2)9-7-11-23(5)13-15-25-17-19-26(20-18-25)16-14-24(6)12-8-10-22(3)4/h17-24H,7-16H2,1-6H3/t23-,24-/m1/s1
InChIKeyXTDSXTPHPOPBPO-DNQXCXABSA-N
XLogP8.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.65
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

4-(3,7-dimethyloctyl)pyridine
CID 139896876
4-(6,10,14-trimethylpentadecyl)phenol
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1-(3,7-dimethyloctyl)-3-(trifluoromethyl)benzene
CID 177308905
2,5,9,13-tetramethyltetradecane
CID 58292409
1,4-bis(4-methylhexyl)benzene
CID 145016441
4-[(3S)-3-methylheptyl]benzaldehyde
CID 89205133
1-(6-methylheptyl)-4-pentylbenzene
CID 158425503
1-(8-methylnonyl)-4-pentylbenzene
CID 158864216
4-[4-(4-methylpentyl)phenyl]butan-1-amine
CID 143596731
1,4-bis(8-methylnonyl)benzene;phosphorous acid
CID 175244550
1-(6-methylheptyl)-4-(2-methylpropyl)benzene
CID 140836779
2-(3,7,11,15-tetramethylhexadecyl)benzene-1,4-diol
CID 10385750

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[(3R)-3,7-dimethyloctyl]benzene?
The IUPAC name of 1,4-bis[(3R)-3,7-dimethyloctyl]benzene (CID 94774977) is 1,4-bis[(3R)-3,7-dimethyloctyl]benzene.
What is the SMILES notation for 1,4-bis[(3R)-3,7-dimethyloctyl]benzene?
The canonical SMILES for 1,4-bis[(3R)-3,7-dimethyloctyl]benzene is CC(C)CCC[C@@H](C)CCc1ccc(CC[C@H](C)CCCC(C)C)cc1.
What is the InChIKey of 1,4-bis[(3R)-3,7-dimethyloctyl]benzene?
The InChIKey is XTDSXTPHPOPBPO-DNQXCXABSA-N. The full InChI is InChI=1S/C26H46/c1-21(2)9-7-11-23(5)13-15-25-17-19-26(20-18-25)16-14-24(6)12-8-10-22(3)4/h17-24H,7-16H2,1-6H3/t23-,24-/m1/s1.
What are the key properties of 1,4-bis[(3R)-3,7-dimethyloctyl]benzene?
1,4-bis[(3R)-3,7-dimethyloctyl]benzene has a molecular weight of 358.65 g/mol, XLogP of 8.48, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[(3R)-3,7-dimethyloctyl]benzene is sourced from PubChem (CID 94774977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).