1-heptoxydocosane

C29H60O — CID 91692957

IUPAC1-heptoxydocosane
SMILESCCCCCCCCCCCCCCCCCCCCCCOCCCCCCC
InChIInChI=1S/C29H60O/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-29-30-28-26-24-8-6-4-2/h3-29H2,1-2H3
InChIKeyLIMCJTPRXZHVLO-UHFFFAOYSA-N
MW424.80 g/mol
LogP10.80
Rot. Bonds27

About 1-heptoxydocosane

1-heptoxydocosane (PubChem CID 91692957) has the molecular formula C29H60O and a molecular weight of 424.80 g/mol. Its IUPAC name is 1-heptoxydocosane.

Molecular Properties

Compound Name1-heptoxydocosane
PubChem CID91692957
Molecular FormulaC29H60O
Molecular Weight424.80 g/mol
Exact Mass424.46
IUPAC Name1-heptoxydocosane
SMILESCCCCCCCCCCCCCCCCCCCCCCOCCCCCCC
InChIInChI=1S/C29H60O/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-29-30-28-26-24-8-6-4-2/h3-29H2,1-2H3
InChIKeyLIMCJTPRXZHVLO-UHFFFAOYSA-N
XLogP10.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds27
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.80
LogP ≤ 510.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-dodecoxyhexadecane
CID 22256973
1-decoxydocosane
CID 87077677
1-(6-pentadecoxyhexoxy)pentadecane
CID 139884766
1-heptacosoxyheptacosane
CID 57287180
1-(6-octadecoxyhexoxy)octadecane
CID 139884769
1-(7-tetradecoxyheptoxy)tetradecane
CID 139884729
1-hexacosoxyhexacosane
CID 56611156
1-(2-decoxyethoxy)decane
CID 14009354
1-hexoxyhexane;yttrium
CID 87066735
1-[2-[2-[2-[2-(2-pentoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]heptane
CID 150797704
1-[2-(2-tetradecoxyethoxy)ethoxy]tetradecane
CID 10743953
1-[2-[2-[2-[2-[2-(2-hexoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octane
CID 151767279

Frequently Asked Questions

What is the IUPAC name of 1-heptoxydocosane?
The IUPAC name of 1-heptoxydocosane (CID 91692957) is 1-heptoxydocosane.
What is the SMILES notation for 1-heptoxydocosane?
The canonical SMILES for 1-heptoxydocosane is CCCCCCCCCCCCCCCCCCCCCCOCCCCCCC.
What is the InChIKey of 1-heptoxydocosane?
The InChIKey is LIMCJTPRXZHVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H60O/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-29-30-28-26-24-8-6-4-2/h3-29H2,1-2H3.
What are the key properties of 1-heptoxydocosane?
1-heptoxydocosane has a molecular weight of 424.80 g/mol, XLogP of 10.80, 27 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptoxydocosane is sourced from PubChem (CID 91692957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).