[3-(2-octoxy-3-phenylpropyl)oxiran-2-yl]methanol

C20H32O3 — CID 15504577

IUPAC[3-(2-octoxy-3-phenylpropyl)oxiran-2-yl]methanol
SMILESCCCCCCCCOC(Cc1ccccc1)CC1OC1CO
InChIInChI=1S/C20H32O3/c1-2-3-4-5-6-10-13-22-18(15-19-20(16-21)23-19)14-17-11-8-7-9-12-17/h7-9,11-12,18-21H,2-6,10,13-16H2,1H3
InChIKeyNCPKCSOIXGNSNI-UHFFFAOYSA-N
MW320.47 g/mol
LogP4.12
Rot. Bonds13

About [3-(2-octoxy-3-phenylpropyl)oxiran-2-yl]methanol

[3-(2-octoxy-3-phenylpropyl)oxiran-2-yl]methanol (PubChem CID 15504577) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is [3-(2-octoxy-3-phenylpropyl)oxiran-2-yl]methanol.

Molecular Properties

Compound Name[3-(2-octoxy-3-phenylpropyl)oxiran-2-yl]methanol
PubChem CID15504577
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name[3-(2-octoxy-3-phenylpropyl)oxiran-2-yl]methanol
SMILESCCCCCCCCOC(Cc1ccccc1)CC1OC1CO
InChIInChI=1S/C20H32O3/c1-2-3-4-5-6-10-13-22-18(15-19-20(16-21)23-19)14-17-11-8-7-9-12-17/h7-9,11-12,18-21H,2-6,10,13-16H2,1H3
InChIKeyNCPKCSOIXGNSNI-UHFFFAOYSA-N
XLogP4.12
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-di(undecoxy)ethylbenzene
CID 3023162
(2R,5R)-2-[(2-methylpropan-2-yl)oxy]-5-octoxy-6-phenylhexan-1-ol
CID 15504575
(2S,5R)-2-[(2-methylpropan-2-yl)oxy]-5-octoxy-6-phenylhexan-1-ol
CID 15504574
[(2S)-3-methoxy-2-octadecoxypropoxy]methylbenzene
CID 167022005
1-pentoxyethylbenzene;hydrate
CID 174634303
(2S,3S)-3-(1-ethoxyethoxymethyl)-2-methyl-2-[2-[(2R,3R)-3-(3-octoxy-4-phenylbutyl)oxiran-2-yl]ethyl]oxirane
CID 134883009
1-phenyltridecan-2-yloxyboronic acid
CID 67602168
1-(1-hexadecoxyethyl)-4-phenylbenzene
CID 57138452
1-(1-hexoxyethyl)-4-phenylbenzene
CID 57158562
1-(1-octoxyethyl)-4-phenylbenzene
CID 57076117
1-(1-heptoxyethyl)-4-phenylbenzene
CID 57043639
1-phenyl-2-[4-(1-undecoxyethyl)phenyl]benzene
CID 139693626

Frequently Asked Questions

What is the IUPAC name of [3-(2-octoxy-3-phenylpropyl)oxiran-2-yl]methanol?
The IUPAC name of [3-(2-octoxy-3-phenylpropyl)oxiran-2-yl]methanol (CID 15504577) is [3-(2-octoxy-3-phenylpropyl)oxiran-2-yl]methanol.
What is the SMILES notation for [3-(2-octoxy-3-phenylpropyl)oxiran-2-yl]methanol?
The canonical SMILES for [3-(2-octoxy-3-phenylpropyl)oxiran-2-yl]methanol is CCCCCCCCOC(Cc1ccccc1)CC1OC1CO.
What is the InChIKey of [3-(2-octoxy-3-phenylpropyl)oxiran-2-yl]methanol?
The InChIKey is NCPKCSOIXGNSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-2-3-4-5-6-10-13-22-18(15-19-20(16-21)23-19)14-17-11-8-7-9-12-17/h7-9,11-12,18-21H,2-6,10,13-16H2,1H3.
What are the key properties of [3-(2-octoxy-3-phenylpropyl)oxiran-2-yl]methanol?
[3-(2-octoxy-3-phenylpropyl)oxiran-2-yl]methanol has a molecular weight of 320.47 g/mol, XLogP of 4.12, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-octoxy-3-phenylpropyl)oxiran-2-yl]methanol is sourced from PubChem (CID 15504577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).