2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadeca-1,3-dienylphenol

C27H42O4 — CID 175327312

IUPAC2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadeca-1,3-dienylphenol
SMILESC(OCC1CO1)C1CO1.CCCCCCCCCCCC=CC=Cc1cccc(O)c1
InChIInChI=1S/C21H32O.C6H10O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20;1(5-3-8-5)7-2-6-4-9-6/h12-19,22H,2-11H2,1H3;5-6H,1-4H2
InChIKeyHFKPSSODZGGMTE-UHFFFAOYSA-N
MW430.63 g/mol
LogP6.68
Rot. Bonds16

About 2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadeca-1,3-dienylphenol

2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadeca-1,3-dienylphenol (PubChem CID 175327312) has the molecular formula C27H42O4 and a molecular weight of 430.63 g/mol. Its IUPAC name is 2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadeca-1,3-dienylphenol.

Molecular Properties

Compound Name2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadeca-1,3-dienylphenol
PubChem CID175327312
Molecular FormulaC27H42O4
Molecular Weight430.63 g/mol
Exact Mass430.31
IUPAC Name2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadeca-1,3-dienylphenol
SMILESC(OCC1CO1)C1CO1.CCCCCCCCCCCC=CC=Cc1cccc(O)c1
InChIInChI=1S/C21H32O.C6H10O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20;1(5-3-8-5)7-2-6-4-9-6/h12-19,22H,2-11H2,1H3;5-6H,1-4H2
InChIKeyHFKPSSODZGGMTE-UHFFFAOYSA-N
XLogP6.68
TPSA54.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.63
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadeca-1,3-dienylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadec-1-enylphenol
CID 175152718
3-heptadeca-1,3,5-trienylphenol
CID 175776848
2-[[3-[(E)-octadec-1-enyl]phenoxy]methyl]oxirane
CID 101313234
2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadecylphenol
CID 88787409
3-[(1E,4E)-pentadeca-1,4-dienyl]phenol
CID 101292637
3-[(E)-hex-1-enyl]phenol
CID 121007177
2-(icosa-1,3,5-trienoxymethyl)oxirane
CID 175287179
[(1E,3E)-undeca-1,3-dienyl]benzene
CID 10633133
octadeca-1,3-dienylbenzene
CID 54155436
3-(2-hydroxynonadeca-1,3-dienyl)phenol
CID 163189726
2-(oxiran-2-ylmethoxymethyl)oxirane;tetradecane
CID 87058991
2-(pentadec-2-enoxymethyl)oxirane
CID 175115833

Frequently Asked Questions

What is the IUPAC name of 2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadeca-1,3-dienylphenol?
The IUPAC name of 2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadeca-1,3-dienylphenol (CID 175327312) is 2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadeca-1,3-dienylphenol.
What is the SMILES notation for 2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadeca-1,3-dienylphenol?
The canonical SMILES for 2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadeca-1,3-dienylphenol is C(OCC1CO1)C1CO1.CCCCCCCCCCCC=CC=Cc1cccc(O)c1.
What is the InChIKey of 2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadeca-1,3-dienylphenol?
The InChIKey is HFKPSSODZGGMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O.C6H10O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20;1(5-3-8-5)7-2-6-4-9-6/h12-19,22H,2-11H2,1H3;5-6H,1-4H2.
What are the key properties of 2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadeca-1,3-dienylphenol?
2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadeca-1,3-dienylphenol has a molecular weight of 430.63 g/mol, XLogP of 6.68, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadeca-1,3-dienylphenol is sourced from PubChem (CID 175327312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).