2-[4-(1,1-dipropoxyethyl)dodecoxymethyl]oxirane

C23H46O4 — CID 152572245

IUPAC2-[4-(1,1-dipropoxyethyl)dodecoxymethyl]oxirane
SMILESCCCCCCCCC(CCCOCC1CO1)C(C)(OCCC)OCCC
InChIInChI=1S/C23H46O4/c1-5-8-9-10-11-12-14-21(15-13-18-24-19-22-20-25-22)23(4,26-16-6-2)27-17-7-3/h21-22H,5-20H2,1-4H3
InChIKeyYRSMXKXKMCLNNB-UHFFFAOYSA-N
MW386.62 g/mol
LogP6.12
Rot. Bonds20

About 2-[4-(1,1-dipropoxyethyl)dodecoxymethyl]oxirane

2-[4-(1,1-dipropoxyethyl)dodecoxymethyl]oxirane (PubChem CID 152572245) has the molecular formula C23H46O4 and a molecular weight of 386.62 g/mol. Its IUPAC name is 2-[4-(1,1-dipropoxyethyl)dodecoxymethyl]oxirane.

Molecular Properties

Compound Name2-[4-(1,1-dipropoxyethyl)dodecoxymethyl]oxirane
PubChem CID152572245
Molecular FormulaC23H46O4
Molecular Weight386.62 g/mol
Exact Mass386.34
IUPAC Name2-[4-(1,1-dipropoxyethyl)dodecoxymethyl]oxirane
SMILESCCCCCCCCC(CCCOCC1CO1)C(C)(OCCC)OCCC
InChIInChI=1S/C23H46O4/c1-5-8-9-10-11-12-14-21(15-13-18-24-19-22-20-25-22)23(4,26-16-6-2)27-17-7-3/h21-22H,5-20H2,1-4H3
InChIKeyYRSMXKXKMCLNNB-UHFFFAOYSA-N
XLogP6.12
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.62
LogP ≤ 56.12
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[4-(tribromomethyl)dodecoxymethyl]oxirane
CID 150705909
2-[4-(trimethoxymethyl)dodecoxymethyl]oxirane
CID 151055599
2-[4-[tri(propan-2-yloxy)methyl]dodecoxymethyl]oxirane
CID 150630689
2-[[(3R)-3-(triethoxymethyl)undecoxy]methyl]oxirane
CID 151612559
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
(2S)-2-(octoxymethyl)oxirane
CID 87274801
2-[5-(1,1-diethoxyethyl)tridecyl]oxirane
CID 151153134
methoxy-dimethyl-[3-(oxiran-2-ylmethoxy)propyl]silane;2-[4-(2-methoxypropan-2-yl)dodecoxymethyl]oxirane
CID 159157678
2-(pentoxymethyl)oxirane
CID 160890113

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-dipropoxyethyl)dodecoxymethyl]oxirane?
The IUPAC name of 2-[4-(1,1-dipropoxyethyl)dodecoxymethyl]oxirane (CID 152572245) is 2-[4-(1,1-dipropoxyethyl)dodecoxymethyl]oxirane.
What is the SMILES notation for 2-[4-(1,1-dipropoxyethyl)dodecoxymethyl]oxirane?
The canonical SMILES for 2-[4-(1,1-dipropoxyethyl)dodecoxymethyl]oxirane is CCCCCCCCC(CCCOCC1CO1)C(C)(OCCC)OCCC.
What is the InChIKey of 2-[4-(1,1-dipropoxyethyl)dodecoxymethyl]oxirane?
The InChIKey is YRSMXKXKMCLNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O4/c1-5-8-9-10-11-12-14-21(15-13-18-24-19-22-20-25-22)23(4,26-16-6-2)27-17-7-3/h21-22H,5-20H2,1-4H3.
What are the key properties of 2-[4-(1,1-dipropoxyethyl)dodecoxymethyl]oxirane?
2-[4-(1,1-dipropoxyethyl)dodecoxymethyl]oxirane has a molecular weight of 386.62 g/mol, XLogP of 6.12, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-dipropoxyethyl)dodecoxymethyl]oxirane is sourced from PubChem (CID 152572245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).