1-butyl-3,5-diheptoxybenzene

C24H42O2 — CID 91325989

IUPAC1-butyl-3,5-diheptoxybenzene
SMILESCCCCCCCOc1cc(CCCC)cc(OCCCCCCC)c1
InChIInChI=1S/C24H42O2/c1-4-7-10-12-14-17-25-23-19-22(16-9-6-3)20-24(21-23)26-18-15-13-11-8-5-2/h19-21H,4-18H2,1-3H3
InChIKeyVRVRYLGDQQITOU-UHFFFAOYSA-N
MW362.60 g/mol
LogP7.73
Rot. Bonds17

About 1-butyl-3,5-diheptoxybenzene

1-butyl-3,5-diheptoxybenzene (PubChem CID 91325989) has the molecular formula C24H42O2 and a molecular weight of 362.60 g/mol. Its IUPAC name is 1-butyl-3,5-diheptoxybenzene.

Molecular Properties

Compound Name1-butyl-3,5-diheptoxybenzene
PubChem CID91325989
Molecular FormulaC24H42O2
Molecular Weight362.60 g/mol
Exact Mass362.32
IUPAC Name1-butyl-3,5-diheptoxybenzene
SMILESCCCCCCCOc1cc(CCCC)cc(OCCCCCCC)c1
InChIInChI=1S/C24H42O2/c1-4-7-10-12-14-17-25-23-19-22(16-9-6-3)20-24(21-23)26-18-15-13-11-8-5-2/h19-21H,4-18H2,1-3H3
InChIKeyVRVRYLGDQQITOU-UHFFFAOYSA-N
XLogP7.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.60
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3,5-di(octacosoxy)benzene
CID 91381222
1-butyl-3,5-di(undecoxy)benzene
CID 173166651
1-(chloromethyl)-3,5-di(nonoxy)benzene
CID 69306580
(3,5-dipentoxyphenyl)methanol
CID 121005447
(3-butoxy-5-butylphenyl)methanol
CID 118269486
[3-(hydroxymethyl)-5-tetradecoxyphenyl]methanol
CID 67507886
6-[3-[[3-ethyl-5-[[3-hexoxy-5-(6-hydroxyhexyl)phenyl]methoxy]phenoxy]methyl]-5-hexoxyphenyl]hexan-1-ol
CID 162478349
3-[3-(3-amino-3-oxopropoxy)-5-butylphenoxy]propanamide
CID 21019528
4-(3,5-dihexylphenoxy)butane-1-sulfonic acid
CID 101315413
1-but-1-ynyl-3-decoxy-5-pentadecylbenzene
CID 176949233
1,3,5-tributoxybenzene
CID 15933337
5-butyl-1,2,3-tris-decoxybenzene
CID 91220912

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3,5-diheptoxybenzene?
The IUPAC name of 1-butyl-3,5-diheptoxybenzene (CID 91325989) is 1-butyl-3,5-diheptoxybenzene.
What is the SMILES notation for 1-butyl-3,5-diheptoxybenzene?
The canonical SMILES for 1-butyl-3,5-diheptoxybenzene is CCCCCCCOc1cc(CCCC)cc(OCCCCCCC)c1.
What is the InChIKey of 1-butyl-3,5-diheptoxybenzene?
The InChIKey is VRVRYLGDQQITOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O2/c1-4-7-10-12-14-17-25-23-19-22(16-9-6-3)20-24(21-23)26-18-15-13-11-8-5-2/h19-21H,4-18H2,1-3H3.
What are the key properties of 1-butyl-3,5-diheptoxybenzene?
1-butyl-3,5-diheptoxybenzene has a molecular weight of 362.60 g/mol, XLogP of 7.73, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3,5-diheptoxybenzene is sourced from PubChem (CID 91325989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).