(2R)-3-[(3S,11S)-3,11-dimethyltetradecoxy]-2-[(3R,7R)-3,7,15-trimethylhexadecoxy]propan-1-ol

C38H78O3 — CID 42626536

IUPAC(2R)-3-[(3S,11S)-3,11-dimethyltetradecoxy]-2-[(3R,7R)-3,7,15-trimethylhexadecoxy]propan-1-ol
SMILESCCC[C@H](C)CCCCCCC[C@H](C)CCOC[C@@H](CO)OCC[C@H](C)CCC[C@H](C)CCCCCCCC(C)C
InChIInChI=1S/C38H78O3/c1-8-20-34(4)22-16-13-10-14-18-24-36(6)27-29-40-32-38(31-39)41-30-28-37(7)26-19-25-35(5)23-17-12-9-11-15-21-33(2)3/h33-39H,8-32H2,1-7H3/t34-,35+,36-,37+,38+/m0/s1
InChIKeyNEROKMMUNDFYAJ-LKALLAANSA-N
MW583.04 g/mol
LogP11.79
Rot. Bonds32

About (2R)-3-[(3S,11S)-3,11-dimethyltetradecoxy]-2-[(3R,7R)-3,7,15-trimethylhexadecoxy]propan-1-ol

(2R)-3-[(3S,11S)-3,11-dimethyltetradecoxy]-2-[(3R,7R)-3,7,15-trimethylhexadecoxy]propan-1-ol (PubChem CID 42626536) has the molecular formula C38H78O3 and a molecular weight of 583.04 g/mol. Its IUPAC name is (2R)-3-[(3S,11S)-3,11-dimethyltetradecoxy]-2-[(3R,7R)-3,7,15-trimethylhexadecoxy]propan-1-ol.

Molecular Properties

Compound Name(2R)-3-[(3S,11S)-3,11-dimethyltetradecoxy]-2-[(3R,7R)-3,7,15-trimethylhexadecoxy]propan-1-ol
PubChem CID42626536
Molecular FormulaC38H78O3
Molecular Weight583.04 g/mol
Exact Mass582.60
IUPAC Name(2R)-3-[(3S,11S)-3,11-dimethyltetradecoxy]-2-[(3R,7R)-3,7,15-trimethylhexadecoxy]propan-1-ol
SMILESCCC[C@H](C)CCCCCCC[C@H](C)CCOC[C@@H](CO)OCC[C@H](C)CCC[C@H](C)CCCCCCCC(C)C
InChIInChI=1S/C38H78O3/c1-8-20-34(4)22-16-13-10-14-18-24-36(6)27-29-40-32-38(31-39)41-30-28-37(7)26-19-25-35(5)23-17-12-9-11-15-21-33(2)3/h33-39H,8-32H2,1-7H3/t34-,35+,36-,37+,38+/m0/s1
InChIKeyNEROKMMUNDFYAJ-LKALLAANSA-N
XLogP11.79
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.04
LogP ≤ 511.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(3R,7R)-3,7,15-trimethylhexadecoxy]-3-[(3S,7R,11S)-3,7,11-trimethyltridecoxy]propan-1-ol
CID 54669600
3-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]-2-(3,7,11-trimethyldodecoxy)propan-1-ol
CID 18609816
(2R)-2-[(3S)-3-methylhexadecoxy]-3-pentadecoxypropan-1-ol
CID 42626796
3-non-8-enoxy-2-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-1-ol
CID 168868394
3-[15-[4-[4-[15-[3-hydroxy-2-(3,7,11,15-tetramethylhexadecoxy)propoxy]pentadecoxy]phenyl]phenoxy]pentadecoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propan-1-ol
CID 15487025
2,9,13-trimethylhexadecane
CID 123827297
2-[2-[2-[2-[2-[2-[2-[2-[(2S)-2,3-bis[(7S,11S)-3,7,11,15-tetramethylhexadecoxy]propoxy]-1,1,2,2-tetradeuterioethoxy]-1,1,2,2-tetradeuterioethoxy]-1,1,2,2-tetradeuterioethoxy]-1,1,2,2-tetradeuterioethoxy]-1,1,2,2-tetradeuterioethoxy]-1,1,2,2-tetradeuterioethoxy]-1,1,2,2-tetradeuterioethoxy]-1,1,2,2-tetradeuterioethanol
CID 24806917
2,6,10,14,19,23-hexamethylhexacosane
CID 6428620
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
(2S)-2-(2-methylpropoxy)-3-octadecoxypropan-1-ol
CID 163881476

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(3S,11S)-3,11-dimethyltetradecoxy]-2-[(3R,7R)-3,7,15-trimethylhexadecoxy]propan-1-ol?
The IUPAC name of (2R)-3-[(3S,11S)-3,11-dimethyltetradecoxy]-2-[(3R,7R)-3,7,15-trimethylhexadecoxy]propan-1-ol (CID 42626536) is (2R)-3-[(3S,11S)-3,11-dimethyltetradecoxy]-2-[(3R,7R)-3,7,15-trimethylhexadecoxy]propan-1-ol.
What is the SMILES notation for (2R)-3-[(3S,11S)-3,11-dimethyltetradecoxy]-2-[(3R,7R)-3,7,15-trimethylhexadecoxy]propan-1-ol?
The canonical SMILES for (2R)-3-[(3S,11S)-3,11-dimethyltetradecoxy]-2-[(3R,7R)-3,7,15-trimethylhexadecoxy]propan-1-ol is CCC[C@H](C)CCCCCCC[C@H](C)CCOC[C@@H](CO)OCC[C@H](C)CCC[C@H](C)CCCCCCCC(C)C.
What is the InChIKey of (2R)-3-[(3S,11S)-3,11-dimethyltetradecoxy]-2-[(3R,7R)-3,7,15-trimethylhexadecoxy]propan-1-ol?
The InChIKey is NEROKMMUNDFYAJ-LKALLAANSA-N. The full InChI is InChI=1S/C38H78O3/c1-8-20-34(4)22-16-13-10-14-18-24-36(6)27-29-40-32-38(31-39)41-30-28-37(7)26-19-25-35(5)23-17-12-9-11-15-21-33(2)3/h33-39H,8-32H2,1-7H3/t34-,35+,36-,37+,38+/m0/s1.
What are the key properties of (2R)-3-[(3S,11S)-3,11-dimethyltetradecoxy]-2-[(3R,7R)-3,7,15-trimethylhexadecoxy]propan-1-ol?
(2R)-3-[(3S,11S)-3,11-dimethyltetradecoxy]-2-[(3R,7R)-3,7,15-trimethylhexadecoxy]propan-1-ol has a molecular weight of 583.04 g/mol, XLogP of 11.79, 32 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(3S,11S)-3,11-dimethyltetradecoxy]-2-[(3R,7R)-3,7,15-trimethylhexadecoxy]propan-1-ol is sourced from PubChem (CID 42626536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).