1-(1,1-diethoxypropoxy)-2-pentoxybenzene

C18H30O4 — CID 70310177

IUPAC1-(1,1-diethoxypropoxy)-2-pentoxybenzene
SMILESCCCCCOc1ccccc1OC(CC)(OCC)OCC
InChIInChI=1S/C18H30O4/c1-5-9-12-15-19-16-13-10-11-14-17(16)22-18(6-2,20-7-3)21-8-4/h10-11,13-14H,5-9,12,15H2,1-4H3
InChIKeyDBQOIFHKSAZWCI-UHFFFAOYSA-N
MW310.43 g/mol
LogP4.77
Rot. Bonds12

About 1-(1,1-diethoxypropoxy)-2-pentoxybenzene

1-(1,1-diethoxypropoxy)-2-pentoxybenzene (PubChem CID 70310177) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is 1-(1,1-diethoxypropoxy)-2-pentoxybenzene.

Molecular Properties

Compound Name1-(1,1-diethoxypropoxy)-2-pentoxybenzene
PubChem CID70310177
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name1-(1,1-diethoxypropoxy)-2-pentoxybenzene
SMILESCCCCCOc1ccccc1OC(CC)(OCC)OCC
InChIInChI=1S/C18H30O4/c1-5-9-12-15-19-16-13-10-11-14-17(16)22-18(6-2,20-7-3)21-8-4/h10-11,13-14H,5-9,12,15H2,1-4H3
InChIKeyDBQOIFHKSAZWCI-UHFFFAOYSA-N
XLogP4.77
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,2-bis[2-(2-butoxyethoxy)ethoxy]benzene
CID 12693817
1,2-bis[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]benzene
CID 118036044
2-octoxyaniline
CID 14747235
ethane;1-methyl-2-pentoxybenzene
CID 143283195
1-methyl-2-pentadecoxybenzene
CID 154641785
2-tridecoxyphenol
CID 67178320
(2-pentoxyphenyl) formate
CID 173195289
1-tert-butyl-2-heptoxybenzene
CID 64763672
benzene-1,2-diol;2-hexoxyphenol
CID 70150520
1,2-diethoxy-3-pentoxybenzene
CID 174527240
1-heptoxy-2-iodobenzene
CID 63530624
1-ethyl-2-heptoxybenzene
CID 22723794

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-diethoxypropoxy)-2-pentoxybenzene?
The IUPAC name of 1-(1,1-diethoxypropoxy)-2-pentoxybenzene (CID 70310177) is 1-(1,1-diethoxypropoxy)-2-pentoxybenzene.
What is the SMILES notation for 1-(1,1-diethoxypropoxy)-2-pentoxybenzene?
The canonical SMILES for 1-(1,1-diethoxypropoxy)-2-pentoxybenzene is CCCCCOc1ccccc1OC(CC)(OCC)OCC.
What is the InChIKey of 1-(1,1-diethoxypropoxy)-2-pentoxybenzene?
The InChIKey is DBQOIFHKSAZWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-5-9-12-15-19-16-13-10-11-14-17(16)22-18(6-2,20-7-3)21-8-4/h10-11,13-14H,5-9,12,15H2,1-4H3.
What are the key properties of 1-(1,1-diethoxypropoxy)-2-pentoxybenzene?
1-(1,1-diethoxypropoxy)-2-pentoxybenzene has a molecular weight of 310.43 g/mol, XLogP of 4.77, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-diethoxypropoxy)-2-pentoxybenzene is sourced from PubChem (CID 70310177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).