butan-1-ol;2-cyclopropylethylcyclopropane;4-cyclopropyl-1-pentoxybutan-2-ol;trihydrate

C24H54O6 — CID 158885741

IUPACbutan-1-ol;2-cyclopropylethylcyclopropane;4-cyclopropyl-1-pentoxybutan-2-ol;trihydrate
SMILESC1CC1CCC1CC1.CCCCCOCC(O)CCC1CC1.CCCCO.O.O.O
InChIInChI=1S/C12H24O2.C8H14.C4H10O.3H2O/c1-2-3-4-9-14-10-12(13)8-7-11-5-6-11;1-2-7(1)5-6-8-3-4-8;1-2-3-4-5;;;/h11-13H,2-10H2,1H3;7-8H,1-6H2;5H,2-4H2,1H3;3*1H2
InChIKeyYVAJVTWFDIPYPQ-UHFFFAOYSA-N
MW438.69 g/mol
LogP3.64
Rot. Bonds14

About butan-1-ol;2-cyclopropylethylcyclopropane;4-cyclopropyl-1-pentoxybutan-2-ol;trihydrate

butan-1-ol;2-cyclopropylethylcyclopropane;4-cyclopropyl-1-pentoxybutan-2-ol;trihydrate (PubChem CID 158885741) has the molecular formula C24H54O6 and a molecular weight of 438.69 g/mol. Its IUPAC name is butan-1-ol;2-cyclopropylethylcyclopropane;4-cyclopropyl-1-pentoxybutan-2-ol;trihydrate.

Molecular Properties

Compound Namebutan-1-ol;2-cyclopropylethylcyclopropane;4-cyclopropyl-1-pentoxybutan-2-ol;trihydrate
PubChem CID158885741
Molecular FormulaC24H54O6
Molecular Weight438.69 g/mol
Exact Mass438.39
IUPAC Namebutan-1-ol;2-cyclopropylethylcyclopropane;4-cyclopropyl-1-pentoxybutan-2-ol;trihydrate
SMILESC1CC1CCC1CC1.CCCCCOCC(O)CCC1CC1.CCCCO.O.O.O
InChIInChI=1S/C12H24O2.C8H14.C4H10O.3H2O/c1-2-3-4-9-14-10-12(13)8-7-11-5-6-11;1-2-7(1)5-6-8-3-4-8;1-2-3-4-5;;;/h11-13H,2-10H2,1H3;7-8H,1-6H2;5H,2-4H2,1H3;3*1H2
InChIKeyYVAJVTWFDIPYPQ-UHFFFAOYSA-N
XLogP3.64
TPSA144.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.69
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butan-1-ol;2-cyclopropylethylcyclopropane;4-cyclopropyl-1-pentoxybutan-2-ol;trihydrate with MolForge

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Related Compounds

1-octoxydecan-2-ol
CID 57119039
1-octadecoxyicosan-2-ol
CID 88758338
3-heptoxypropane-1,2-diol;hydrate
CID 22908564
1-hexadecoxy-3-(2-hydroxyethoxy)propan-2-ol
CID 165348602
1-cyclopropylundecan-3-ol
CID 115810831
1,4-dioctoxybutan-2-ol
CID 91047029
(2S)-1-octoxybutan-2-ol
CID 88988399
1-icosoxybutan-2-ol
CID 58176389
(2S)-3-pentoxypropane-1,2-diol
CID 56628191
4-(2-butoxyethoxy)butane-1,3-diol
CID 174811578
(2S)-3-octadecoxypropane-1,2-diol
CID 10860876
1-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-2-ol
CID 140523672

Frequently Asked Questions

What is the IUPAC name of butan-1-ol;2-cyclopropylethylcyclopropane;4-cyclopropyl-1-pentoxybutan-2-ol;trihydrate?
The IUPAC name of butan-1-ol;2-cyclopropylethylcyclopropane;4-cyclopropyl-1-pentoxybutan-2-ol;trihydrate (CID 158885741) is butan-1-ol;2-cyclopropylethylcyclopropane;4-cyclopropyl-1-pentoxybutan-2-ol;trihydrate.
What is the SMILES notation for butan-1-ol;2-cyclopropylethylcyclopropane;4-cyclopropyl-1-pentoxybutan-2-ol;trihydrate?
The canonical SMILES for butan-1-ol;2-cyclopropylethylcyclopropane;4-cyclopropyl-1-pentoxybutan-2-ol;trihydrate is C1CC1CCC1CC1.CCCCCOCC(O)CCC1CC1.CCCCO.O.O.O.
What is the InChIKey of butan-1-ol;2-cyclopropylethylcyclopropane;4-cyclopropyl-1-pentoxybutan-2-ol;trihydrate?
The InChIKey is YVAJVTWFDIPYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2.C8H14.C4H10O.3H2O/c1-2-3-4-9-14-10-12(13)8-7-11-5-6-11;1-2-7(1)5-6-8-3-4-8;1-2-3-4-5;;;/h11-13H,2-10H2,1H3;7-8H,1-6H2;5H,2-4H2,1H3;3*1H2.
What are the key properties of butan-1-ol;2-cyclopropylethylcyclopropane;4-cyclopropyl-1-pentoxybutan-2-ol;trihydrate?
butan-1-ol;2-cyclopropylethylcyclopropane;4-cyclopropyl-1-pentoxybutan-2-ol;trihydrate has a molecular weight of 438.69 g/mol, XLogP of 3.64, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;2-cyclopropylethylcyclopropane;4-cyclopropyl-1-pentoxybutan-2-ol;trihydrate is sourced from PubChem (CID 158885741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).