1,2,3-tributylbenzene;hydrate

C18H32O — CID 172716323

IUPAC1,2,3-tributylbenzene;hydrate
SMILESCCCCc1cccc(CCCC)c1CCCC.O
InChIInChI=1S/C18H30.H2O/c1-4-7-11-16-13-10-14-17(12-8-5-2)18(16)15-9-6-3;/h10,13-14H,4-9,11-12,15H2,1-3H3;1H2
InChIKeyGGOFLYJCRSWWEW-UHFFFAOYSA-N
MW264.45 g/mol
LogP4.89
Rot. Bonds9

About 1,2,3-tributylbenzene;hydrate

1,2,3-tributylbenzene;hydrate (PubChem CID 172716323) has the molecular formula C18H32O and a molecular weight of 264.45 g/mol. Its IUPAC name is 1,2,3-tributylbenzene;hydrate.

Molecular Properties

Compound Name1,2,3-tributylbenzene;hydrate
PubChem CID172716323
Molecular FormulaC18H32O
Molecular Weight264.45 g/mol
Exact Mass264.25
IUPAC Name1,2,3-tributylbenzene;hydrate
SMILESCCCCc1cccc(CCCC)c1CCCC.O
InChIInChI=1S/C18H30.H2O/c1-4-7-11-16-13-10-14-17(12-8-5-2)18(16)15-9-6-3;/h10,13-14H,4-9,11-12,15H2,1-3H3;1H2
InChIKeyGGOFLYJCRSWWEW-UHFFFAOYSA-N
XLogP4.89
TPSA31.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.45
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
1,2-dibutyl-3-dodecylbenzene
CID 91050964
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
1,2,3-tri(icosyl)benzene
CID 90987509
2-butyl-1-octyl-3-propylbenzene
CID 141216645
(2,3-dibutylphenyl)methylphosphane
CID 21314355
1,2-dipentylbenzene;1,2,3-tripentylbenzene
CID 161479121
1,3-dibutyl-2-ethylbenzene
CID 22713046
1-dodecyl-2-pentyl-3-propylbenzene
CID 91255551
(2,3-dibutylphenyl)phosphane
CID 19901991
1,2-dihexyl-3-methylbenzene
CID 15920121
1-ethyl-2,3-dihexadecylbenzene
CID 154356590

Frequently Asked Questions

What is the IUPAC name of 1,2,3-tributylbenzene;hydrate?
The IUPAC name of 1,2,3-tributylbenzene;hydrate (CID 172716323) is 1,2,3-tributylbenzene;hydrate.
What is the SMILES notation for 1,2,3-tributylbenzene;hydrate?
The canonical SMILES for 1,2,3-tributylbenzene;hydrate is CCCCc1cccc(CCCC)c1CCCC.O.
What is the InChIKey of 1,2,3-tributylbenzene;hydrate?
The InChIKey is GGOFLYJCRSWWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30.H2O/c1-4-7-11-16-13-10-14-17(12-8-5-2)18(16)15-9-6-3;/h10,13-14H,4-9,11-12,15H2,1-3H3;1H2.
What are the key properties of 1,2,3-tributylbenzene;hydrate?
1,2,3-tributylbenzene;hydrate has a molecular weight of 264.45 g/mol, XLogP of 4.89, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-tributylbenzene;hydrate is sourced from PubChem (CID 172716323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).