pentane;1-propoxypentane

C13H30O — CID 174500651

IUPACpentane;1-propoxypentane
SMILESCCCCC.CCCCCOCCC
InChIInChI=1S/C8H18O.C5H12/c1-3-5-6-8-9-7-4-2;1-3-5-4-2/h3-8H2,1-2H3;3-5H2,1-2H3
InChIKeyMBBNUNCDYHZXQK-UHFFFAOYSA-N
MW202.38 g/mol
LogP4.80
Rot. Bonds8

About pentane;1-propoxypentane

pentane;1-propoxypentane (PubChem CID 174500651) has the molecular formula C13H30O and a molecular weight of 202.38 g/mol. Its IUPAC name is pentane;1-propoxypentane.

Molecular Properties

Compound Namepentane;1-propoxypentane
PubChem CID174500651
Molecular FormulaC13H30O
Molecular Weight202.38 g/mol
Exact Mass202.23
IUPAC Namepentane;1-propoxypentane
SMILESCCCCC.CCCCCOCCC
InChIInChI=1S/C8H18O.C5H12/c1-3-5-6-8-9-7-4-2;1-3-5-4-2/h3-8H2,1-2H3;3-5H2,1-2H3
InChIKeyMBBNUNCDYHZXQK-UHFFFAOYSA-N
XLogP4.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.38
LogP ≤ 54.80
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

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1-heptoxydocosane
CID 91692957
1-(6-pentadecoxyhexoxy)pentadecane
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1-heptacosoxyheptacosane
CID 57287180
1-(6-octadecoxyhexoxy)octadecane
CID 139884769
1-(7-tetradecoxyheptoxy)tetradecane
CID 139884729
1-hexacosoxyhexacosane
CID 56611156
butane;pentane;1-propoxybutane;1-(2-propoxyethoxy)butane
CID 167680049
1-(2-decoxyethoxy)decane
CID 14009354
1-hexoxyhexane;yttrium
CID 87066735

Frequently Asked Questions

What is the IUPAC name of pentane;1-propoxypentane?
The IUPAC name of pentane;1-propoxypentane (CID 174500651) is pentane;1-propoxypentane.
What is the SMILES notation for pentane;1-propoxypentane?
The canonical SMILES for pentane;1-propoxypentane is CCCCC.CCCCCOCCC.
What is the InChIKey of pentane;1-propoxypentane?
The InChIKey is MBBNUNCDYHZXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O.C5H12/c1-3-5-6-8-9-7-4-2;1-3-5-4-2/h3-8H2,1-2H3;3-5H2,1-2H3.
What are the key properties of pentane;1-propoxypentane?
pentane;1-propoxypentane has a molecular weight of 202.38 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentane;1-propoxypentane is sourced from PubChem (CID 174500651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).