4-[4-[(2-hydroxy-2-pentyl-1,3-dioxolan-4-yl)methoxy]butoxymethyl]-2-pentyl-1,3-dioxolan-2-ol

C22H42O8 — CID 58971744

IUPAC4-[4-[(2-hydroxy-2-pentyl-1,3-dioxolan-4-yl)methoxy]butoxymethyl]-2-pentyl-1,3-dioxolan-2-ol
SMILESCCCCCC1(O)OCC(COCCCCOCC2COC(O)(CCCCC)O2)O1
InChIInChI=1S/C22H42O8/c1-3-5-7-11-21(23)27-17-19(29-21)15-25-13-9-10-14-26-16-20-18-28-22(24,30-20)12-8-6-4-2/h19-20,23-24H,3-18H2,1-2H3
InChIKeyYLIPZWMSBBIKSQ-UHFFFAOYSA-N
MW434.57 g/mol
LogP3.08
Rot. Bonds17

About 4-[4-[(2-hydroxy-2-pentyl-1,3-dioxolan-4-yl)methoxy]butoxymethyl]-2-pentyl-1,3-dioxolan-2-ol

4-[4-[(2-hydroxy-2-pentyl-1,3-dioxolan-4-yl)methoxy]butoxymethyl]-2-pentyl-1,3-dioxolan-2-ol (PubChem CID 58971744) has the molecular formula C22H42O8 and a molecular weight of 434.57 g/mol. Its IUPAC name is 4-[4-[(2-hydroxy-2-pentyl-1,3-dioxolan-4-yl)methoxy]butoxymethyl]-2-pentyl-1,3-dioxolan-2-ol.

Molecular Properties

Compound Name4-[4-[(2-hydroxy-2-pentyl-1,3-dioxolan-4-yl)methoxy]butoxymethyl]-2-pentyl-1,3-dioxolan-2-ol
PubChem CID58971744
Molecular FormulaC22H42O8
Molecular Weight434.57 g/mol
Exact Mass434.29
IUPAC Name4-[4-[(2-hydroxy-2-pentyl-1,3-dioxolan-4-yl)methoxy]butoxymethyl]-2-pentyl-1,3-dioxolan-2-ol
SMILESCCCCCC1(O)OCC(COCCCCOCC2COC(O)(CCCCC)O2)O1
InChIInChI=1S/C22H42O8/c1-3-5-7-11-21(23)27-17-19(29-21)15-25-13-9-10-14-26-16-20-18-28-22(24,30-20)12-8-6-4-2/h19-20,23-24H,3-18H2,1-2H3
InChIKeyYLIPZWMSBBIKSQ-UHFFFAOYSA-N
XLogP3.08
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-methyl-2-tridecyl-1,3-dioxolan-4-yl)methoxy]butane-1-thiol
CID 88985097
2-(pentoxymethyl)oxirane
CID 160890113
1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]octadecan-6-one
CID 56946847
(2S)-2-(octoxymethyl)oxirane
CID 87274801
2-(octoxymethyl)oxirane;2-(tetradecoxymethyl)oxirane
CID 174518537
2-(hexoxymethyl)oxirane;2-(pentoxymethyl)oxirane
CID 159895637
2-(tricosoxymethyl)oxirane
CID 57227005
2-(decoxymethyl)oxirane;2-(nonoxymethyl)oxirane;2-(octoxymethyl)oxirane
CID 71311396
2-heptadeca-8,10-dienyl-4-(hydroxymethyl)-1,3-dioxolan-2-ol
CID 123144955
2-heptadeca-8,11-dienyl-4-(hydroxymethyl)-1,3-dioxolan-2-ol
CID 123626139
2-[2-(2-tetradecoxyethoxy)ethoxymethyl]oxirane
CID 86199119
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]oxirane
CID 71327488

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-hydroxy-2-pentyl-1,3-dioxolan-4-yl)methoxy]butoxymethyl]-2-pentyl-1,3-dioxolan-2-ol?
The IUPAC name of 4-[4-[(2-hydroxy-2-pentyl-1,3-dioxolan-4-yl)methoxy]butoxymethyl]-2-pentyl-1,3-dioxolan-2-ol (CID 58971744) is 4-[4-[(2-hydroxy-2-pentyl-1,3-dioxolan-4-yl)methoxy]butoxymethyl]-2-pentyl-1,3-dioxolan-2-ol.
What is the SMILES notation for 4-[4-[(2-hydroxy-2-pentyl-1,3-dioxolan-4-yl)methoxy]butoxymethyl]-2-pentyl-1,3-dioxolan-2-ol?
The canonical SMILES for 4-[4-[(2-hydroxy-2-pentyl-1,3-dioxolan-4-yl)methoxy]butoxymethyl]-2-pentyl-1,3-dioxolan-2-ol is CCCCCC1(O)OCC(COCCCCOCC2COC(O)(CCCCC)O2)O1.
What is the InChIKey of 4-[4-[(2-hydroxy-2-pentyl-1,3-dioxolan-4-yl)methoxy]butoxymethyl]-2-pentyl-1,3-dioxolan-2-ol?
The InChIKey is YLIPZWMSBBIKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O8/c1-3-5-7-11-21(23)27-17-19(29-21)15-25-13-9-10-14-26-16-20-18-28-22(24,30-20)12-8-6-4-2/h19-20,23-24H,3-18H2,1-2H3.
What are the key properties of 4-[4-[(2-hydroxy-2-pentyl-1,3-dioxolan-4-yl)methoxy]butoxymethyl]-2-pentyl-1,3-dioxolan-2-ol?
4-[4-[(2-hydroxy-2-pentyl-1,3-dioxolan-4-yl)methoxy]butoxymethyl]-2-pentyl-1,3-dioxolan-2-ol has a molecular weight of 434.57 g/mol, XLogP of 3.08, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-hydroxy-2-pentyl-1,3-dioxolan-4-yl)methoxy]butoxymethyl]-2-pentyl-1,3-dioxolan-2-ol is sourced from PubChem (CID 58971744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).