1-octadecoxy-4-phenylmethoxybutan-2-ol

C29H52O3 — CID 10906454

IUPAC1-octadecoxy-4-phenylmethoxybutan-2-ol
SMILESCCCCCCCCCCCCCCCCCCOCC(O)CCOCc1ccccc1
InChIInChI=1S/C29H52O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-31-27-29(30)23-25-32-26-28-21-18-17-19-22-28/h17-19,21-22,29-30H,2-16,20,23-27H2,1H3
InChIKeyYMIAPHIUGPSXNV-UHFFFAOYSA-N
MW448.73 g/mol
LogP8.23
Rot. Bonds24

About 1-octadecoxy-4-phenylmethoxybutan-2-ol

1-octadecoxy-4-phenylmethoxybutan-2-ol (PubChem CID 10906454) has the molecular formula C29H52O3 and a molecular weight of 448.73 g/mol. Its IUPAC name is 1-octadecoxy-4-phenylmethoxybutan-2-ol.

Molecular Properties

Compound Name1-octadecoxy-4-phenylmethoxybutan-2-ol
PubChem CID10906454
Molecular FormulaC29H52O3
Molecular Weight448.73 g/mol
Exact Mass448.39
IUPAC Name1-octadecoxy-4-phenylmethoxybutan-2-ol
SMILESCCCCCCCCCCCCCCCCCCOCC(O)CCOCc1ccccc1
InChIInChI=1S/C29H52O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-31-27-29(30)23-25-32-26-28-21-18-17-19-22-28/h17-19,21-22,29-30H,2-16,20,23-27H2,1H3
InChIKeyYMIAPHIUGPSXNV-UHFFFAOYSA-N
XLogP8.23
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.73
LogP ≤ 58.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-octadecoxy-4-phenylmethoxybutan-2-ol 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

(5S)-11-phenylmethoxyundecan-5-ol
CID 25187883
(2S)-1,4-bis(phenylmethoxy)butan-2-ol
CID 14814227
azane;hexoxymethylbenzene
CID 174805489
2-hexadecoxyethoxymethylbenzene
CID 19965709
5-(2-hexoxyethoxy)pentoxymethylbenzene
CID 160938924
2-(2-heptoxyethoxy)ethoxymethylbenzene
CID 123339460
2-dodecoxyethoxymethylbenzene
CID 12857482
1,4-dioctoxybutan-2-ol
CID 91047029
1,13-bis(phenylmethoxy)tridecan-7-ol
CID 153372660
(3R,4S)-3-amino-1-phenylmethoxyoctadecan-4-ol
CID 101228640
(3S,4S)-3-amino-1-phenylmethoxyoctadecan-4-ol
CID 101228641
formaldehyde;octoxymethylbenzene;tungsten
CID 173433681

Frequently Asked Questions

What is the IUPAC name of 1-octadecoxy-4-phenylmethoxybutan-2-ol?
The IUPAC name of 1-octadecoxy-4-phenylmethoxybutan-2-ol (CID 10906454) is 1-octadecoxy-4-phenylmethoxybutan-2-ol.
What is the SMILES notation for 1-octadecoxy-4-phenylmethoxybutan-2-ol?
The canonical SMILES for 1-octadecoxy-4-phenylmethoxybutan-2-ol is CCCCCCCCCCCCCCCCCCOCC(O)CCOCc1ccccc1.
What is the InChIKey of 1-octadecoxy-4-phenylmethoxybutan-2-ol?
The InChIKey is YMIAPHIUGPSXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-31-27-29(30)23-25-32-26-28-21-18-17-19-22-28/h17-19,21-22,29-30H,2-16,20,23-27H2,1H3.
What are the key properties of 1-octadecoxy-4-phenylmethoxybutan-2-ol?
1-octadecoxy-4-phenylmethoxybutan-2-ol has a molecular weight of 448.73 g/mol, XLogP of 8.23, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadecoxy-4-phenylmethoxybutan-2-ol is sourced from PubChem (CID 10906454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).