3-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]-2-(3,7,11-trimethyldodecoxy)propan-1-ol

C38H78O3 — CID 18609816

IUPAC3-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]-2-(3,7,11-trimethyldodecoxy)propan-1-ol
SMILESCC(C)CCCC(C)CCCC(C)CCOC(CO)COCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C38H78O3/c1-31(2)15-10-17-33(5)19-12-20-35(7)22-13-23-36(8)25-27-40-30-38(29-39)41-28-26-37(9)24-14-21-34(6)18-11-16-32(3)4/h31-39H,10-30H2,1-9H3/t33-,34?,35-,36?,37?,38?/m1/s1
InChIKeyRHYVLWMABKNHTA-LNMNNLOQSA-N
MW583.04 g/mol
LogP11.50
Rot. Bonds30

About 3-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]-2-(3,7,11-trimethyldodecoxy)propan-1-ol

3-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]-2-(3,7,11-trimethyldodecoxy)propan-1-ol (PubChem CID 18609816) has the molecular formula C38H78O3 and a molecular weight of 583.04 g/mol. Its IUPAC name is 3-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]-2-(3,7,11-trimethyldodecoxy)propan-1-ol.

Molecular Properties

Compound Name3-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]-2-(3,7,11-trimethyldodecoxy)propan-1-ol
PubChem CID18609816
Molecular FormulaC38H78O3
Molecular Weight583.04 g/mol
Exact Mass582.60
IUPAC Name3-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]-2-(3,7,11-trimethyldodecoxy)propan-1-ol
SMILESCC(C)CCCC(C)CCCC(C)CCOC(CO)COCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C38H78O3/c1-31(2)15-10-17-33(5)19-12-20-35(7)22-13-23-36(8)25-27-40-30-38(29-39)41-28-26-37(9)24-14-21-34(6)18-11-16-32(3)4/h31-39H,10-30H2,1-9H3/t33-,34?,35-,36?,37?,38?/m1/s1
InChIKeyRHYVLWMABKNHTA-LNMNNLOQSA-N
XLogP11.50
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.04
LogP ≤ 511.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]-2-(3,7,11-trimethyldodecoxy)propan-1-ol with MolForge

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Related Compounds

(2R)-3-[(3S,11S)-3,11-dimethyltetradecoxy]-2-[(3R,7R)-3,7,15-trimethylhexadecoxy]propan-1-ol
CID 42626536
(2R)-2-[(3R,7R)-3,7,15-trimethylhexadecoxy]-3-[(3S,7R,11S)-3,7,11-trimethyltridecoxy]propan-1-ol
CID 54669600
3-non-8-enoxy-2-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-1-ol
CID 168868394
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
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
(2R)-2-[(3S)-3-methylhexadecoxy]-3-pentadecoxypropan-1-ol
CID 42626796
1-[3-[2-[2-[2-[2-[2-[2-[3-[3-[2-[2-[2-[2-[2-[2-[2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyldisulfanyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propoxy]-3,7,11,15-tetramethylhexadecane
CID 102516230
(3R,4S,5S,6R)-2-[2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 54364234
[3-[[(2S)-2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2S)-2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl] hydrogen phosphate
CID 42607499
2-[2-[2-[2-[2-(3,7-dimethyloctoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 102323659
1-[3-[3-(3,7-dimethyloctoxy)propoxy]propoxy]-3,7-dimethyloctane
CID 58682905
2-(4-methylpentoxy)propane-1,3-diol
CID 141356566

Frequently Asked Questions

What is the IUPAC name of 3-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]-2-(3,7,11-trimethyldodecoxy)propan-1-ol?
The IUPAC name of 3-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]-2-(3,7,11-trimethyldodecoxy)propan-1-ol (CID 18609816) is 3-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]-2-(3,7,11-trimethyldodecoxy)propan-1-ol.
What is the SMILES notation for 3-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]-2-(3,7,11-trimethyldodecoxy)propan-1-ol?
The canonical SMILES for 3-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]-2-(3,7,11-trimethyldodecoxy)propan-1-ol is CC(C)CCCC(C)CCCC(C)CCOC(CO)COCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C.
What is the InChIKey of 3-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]-2-(3,7,11-trimethyldodecoxy)propan-1-ol?
The InChIKey is RHYVLWMABKNHTA-LNMNNLOQSA-N. The full InChI is InChI=1S/C38H78O3/c1-31(2)15-10-17-33(5)19-12-20-35(7)22-13-23-36(8)25-27-40-30-38(29-39)41-28-26-37(9)24-14-21-34(6)18-11-16-32(3)4/h31-39H,10-30H2,1-9H3/t33-,34?,35-,36?,37?,38?/m1/s1.
What are the key properties of 3-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]-2-(3,7,11-trimethyldodecoxy)propan-1-ol?
3-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]-2-(3,7,11-trimethyldodecoxy)propan-1-ol has a molecular weight of 583.04 g/mol, XLogP of 11.50, 30 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]-2-(3,7,11-trimethyldodecoxy)propan-1-ol is sourced from PubChem (CID 18609816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).