(2R)-2-[(3S)-3-methylhexadecoxy]-3-pentadecoxypropan-1-ol

C35H72O3 — CID 42626796

IUPAC(2R)-2-[(3S)-3-methylhexadecoxy]-3-pentadecoxypropan-1-ol
SMILESCCCCCCCCCCCCCCCOC[C@@H](CO)OCC[C@@H](C)CCCCCCCCCCCCC
InChIInChI=1S/C35H72O3/c1-4-6-8-10-12-14-16-17-19-21-23-25-27-30-37-33-35(32-36)38-31-29-34(3)28-26-24-22-20-18-15-13-11-9-7-5-2/h34-36H,4-33H2,1-3H3/t34-,35+/m0/s1
InChIKeyVJSHUKJZYSHHNN-OIDHKYIRSA-N
MW540.96 g/mol
LogP11.20
Rot. Bonds33

About (2R)-2-[(3S)-3-methylhexadecoxy]-3-pentadecoxypropan-1-ol

(2R)-2-[(3S)-3-methylhexadecoxy]-3-pentadecoxypropan-1-ol (PubChem CID 42626796) has the molecular formula C35H72O3 and a molecular weight of 540.96 g/mol. Its IUPAC name is (2R)-2-[(3S)-3-methylhexadecoxy]-3-pentadecoxypropan-1-ol.

Molecular Properties

Compound Name(2R)-2-[(3S)-3-methylhexadecoxy]-3-pentadecoxypropan-1-ol
PubChem CID42626796
Molecular FormulaC35H72O3
Molecular Weight540.96 g/mol
Exact Mass540.55
IUPAC Name(2R)-2-[(3S)-3-methylhexadecoxy]-3-pentadecoxypropan-1-ol
SMILESCCCCCCCCCCCCCCCOC[C@@H](CO)OCC[C@@H](C)CCCCCCCCCCCCC
InChIInChI=1S/C35H72O3/c1-4-6-8-10-12-14-16-17-19-21-23-25-27-30-37-33-35(32-36)38-31-29-34(3)28-26-24-22-20-18-15-13-11-9-7-5-2/h34-36H,4-33H2,1-3H3/t34-,35+/m0/s1
InChIKeyVJSHUKJZYSHHNN-OIDHKYIRSA-N
XLogP11.20
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.96
LogP ≤ 511.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-2-[(3S)-3-methylhexadecoxy]-3-pentadecoxypropan-1-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

3-hexadecoxy-2-tetradecoxypropan-1-ol
CID 57128111
(2S)-2-decoxy-3-[20-[(2S)-2-decoxy-3-hydroxypropoxy]icosoxy]propan-1-ol
CID 100932836
(2R)-3-hexadecoxy-2-octoxypropan-1-ol
CID 87800892
(2R)-3-[(3S,11S)-3,11-dimethyltetradecoxy]-2-[(3R,7R)-3,7,15-trimethylhexadecoxy]propan-1-ol
CID 42626536
2,3-dihexadecoxypropan-1-ol;phosphane
CID 174353548
3-hexadecoxy-2-octadecoxypropan-1-ol;phosphane
CID 174930808
(2R)-2-[(3R,7R)-3,7,15-trimethylhexadecoxy]-3-[(3S,7R,11S)-3,7,11-trimethyltridecoxy]propan-1-ol
CID 54669600
(2S)-2-(2-methylpropoxy)-3-octadecoxypropan-1-ol
CID 163881476
3-(3-hydroxy-2-octadecoxypropoxy)-2-octadecoxypropan-1-ol
CID 25022460
3-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]-2-(3,7,11-trimethyldodecoxy)propan-1-ol
CID 18609816
N,N-diethylethanamine;2,3-dihexadecoxypropan-1-ol
CID 172690402
2-(8-(18F)fluorooctoxy)-3-hexadecoxypropan-1-ol
CID 10671023

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S)-3-methylhexadecoxy]-3-pentadecoxypropan-1-ol?
The IUPAC name of (2R)-2-[(3S)-3-methylhexadecoxy]-3-pentadecoxypropan-1-ol (CID 42626796) is (2R)-2-[(3S)-3-methylhexadecoxy]-3-pentadecoxypropan-1-ol.
What is the SMILES notation for (2R)-2-[(3S)-3-methylhexadecoxy]-3-pentadecoxypropan-1-ol?
The canonical SMILES for (2R)-2-[(3S)-3-methylhexadecoxy]-3-pentadecoxypropan-1-ol is CCCCCCCCCCCCCCCOC[C@@H](CO)OCC[C@@H](C)CCCCCCCCCCCCC.
What is the InChIKey of (2R)-2-[(3S)-3-methylhexadecoxy]-3-pentadecoxypropan-1-ol?
The InChIKey is VJSHUKJZYSHHNN-OIDHKYIRSA-N. The full InChI is InChI=1S/C35H72O3/c1-4-6-8-10-12-14-16-17-19-21-23-25-27-30-37-33-35(32-36)38-31-29-34(3)28-26-24-22-20-18-15-13-11-9-7-5-2/h34-36H,4-33H2,1-3H3/t34-,35+/m0/s1.
What are the key properties of (2R)-2-[(3S)-3-methylhexadecoxy]-3-pentadecoxypropan-1-ol?
(2R)-2-[(3S)-3-methylhexadecoxy]-3-pentadecoxypropan-1-ol has a molecular weight of 540.96 g/mol, XLogP of 11.20, 33 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S)-3-methylhexadecoxy]-3-pentadecoxypropan-1-ol is sourced from PubChem (CID 42626796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).