1,3-dibutoxybutylbenzene

C18H30O2 — CID 22372610

IUPAC1,3-dibutoxybutylbenzene
SMILESCCCCOC(C)CC(OCCCC)c1ccccc1
InChIInChI=1S/C18H30O2/c1-4-6-13-19-16(3)15-18(20-14-7-5-2)17-11-9-8-10-12-17/h8-12,16,18H,4-7,13-15H2,1-3H3
InChIKeyXALDFWBYXWEKGW-UHFFFAOYSA-N
MW278.44 g/mol
LogP5.14
Rot. Bonds11

About 1,3-dibutoxybutylbenzene

1,3-dibutoxybutylbenzene (PubChem CID 22372610) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 1,3-dibutoxybutylbenzene.

Molecular Properties

Compound Name1,3-dibutoxybutylbenzene
PubChem CID22372610
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name1,3-dibutoxybutylbenzene
SMILESCCCCOC(C)CC(OCCCC)c1ccccc1
InChIInChI=1S/C18H30O2/c1-4-6-13-19-16(3)15-18(20-14-7-5-2)17-11-9-8-10-12-17/h8-12,16,18H,4-7,13-15H2,1-3H3
InChIKeyXALDFWBYXWEKGW-UHFFFAOYSA-N
XLogP5.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.44
LogP ≤ 55.14
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-pentoxypropylbenzene
CID 57033372
3-butoxy-3-phenylpropan-1-amine
CID 114998461
1-pentoxybutylbenzene
CID 173061669
1-dodecoxyhexylbenzene
CID 174774790
1-pentoxyethylbenzene;hydrate
CID 174634303
[1-butoxy-2-(3-methylbutoxy)-2-phenylethyl]benzene
CID 139393088
1-butoxy-N,N-dimethyl-1-phenylmethanamine
CID 11183372
2-hexoxy-N-methyl-2-phenylethanamine
CID 55036294
3-pentoxy-3-phenylpropanenitrile
CID 67356986
didecoxymethylbenzene
CID 150039155
(1,2-dihexoxy-2-phenylethyl)benzene
CID 14092843
1-(2-methoxyethoxy)pentylbenzene
CID 10977044

Frequently Asked Questions

What is the IUPAC name of 1,3-dibutoxybutylbenzene?
The IUPAC name of 1,3-dibutoxybutylbenzene (CID 22372610) is 1,3-dibutoxybutylbenzene.
What is the SMILES notation for 1,3-dibutoxybutylbenzene?
The canonical SMILES for 1,3-dibutoxybutylbenzene is CCCCOC(C)CC(OCCCC)c1ccccc1.
What is the InChIKey of 1,3-dibutoxybutylbenzene?
The InChIKey is XALDFWBYXWEKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-4-6-13-19-16(3)15-18(20-14-7-5-2)17-11-9-8-10-12-17/h8-12,16,18H,4-7,13-15H2,1-3H3.
What are the key properties of 1,3-dibutoxybutylbenzene?
1,3-dibutoxybutylbenzene has a molecular weight of 278.44 g/mol, XLogP of 5.14, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutoxybutylbenzene is sourced from PubChem (CID 22372610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).