3-non-8-enoxy-2-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-1-ol

C32H64O3 — CID 168868394

IUPAC3-non-8-enoxy-2-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-1-ol
SMILESC=CCCCCCCCOCC(CO)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C32H64O3/c1-7-8-9-10-11-12-13-24-34-27-32(26-33)35-25-23-31(6)22-16-21-30(5)20-15-19-29(4)18-14-17-28(2)3/h7,28-33H,1,8-27H2,2-6H3/t29-,30-,31?,32?/m1/s1
InChIKeyKXHLPFWVGVIMSL-NXFCCEIPSA-N
MW496.86 g/mol
LogP9.37
Rot. Bonds27

About 3-non-8-enoxy-2-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-1-ol

3-non-8-enoxy-2-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-1-ol (PubChem CID 168868394) has the molecular formula C32H64O3 and a molecular weight of 496.86 g/mol. Its IUPAC name is 3-non-8-enoxy-2-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-1-ol.

Molecular Properties

Compound Name3-non-8-enoxy-2-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-1-ol
PubChem CID168868394
Molecular FormulaC32H64O3
Molecular Weight496.86 g/mol
Exact Mass496.49
IUPAC Name3-non-8-enoxy-2-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-1-ol
SMILESC=CCCCCCCCOCC(CO)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C32H64O3/c1-7-8-9-10-11-12-13-24-34-27-32(26-33)35-25-23-31(6)22-16-21-30(5)20-15-19-29(4)18-14-17-28(2)3/h7,28-33H,1,8-27H2,2-6H3/t29-,30-,31?,32?/m1/s1
InChIKeyKXHLPFWVGVIMSL-NXFCCEIPSA-N
XLogP9.37
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.86
LogP ≤ 59.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]-2-(3,7,11-trimethyldodecoxy)propan-1-ol
CID 18609816
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-[(3R,7R)-3,7,15-trimethylhexadecoxy]-3-[(3S,7R,11S)-3,7,11-trimethyltridecoxy]propan-1-ol
CID 54669600
(2R)-3-[(3S,11S)-3,11-dimethyltetradecoxy]-2-[(3R,7R)-3,7,15-trimethylhexadecoxy]propan-1-ol
CID 42626536
(2R)-2-[(3S)-3-methylhexadecoxy]-3-pentadecoxypropan-1-ol
CID 42626796
1-(3-dichlorophosphoryloxy-2-hex-5-enoxypropoxy)hexadecane;3-hexadecoxy-2-hex-5-enoxypropan-1-ol
CID 159053056
9-(2-non-8-enoxypropoxy)non-1-ene
CID 168985455
1-[3-(3-hexadecoxy-2-hex-5-enoxypropyl)peroxy-2-hex-5-enoxypropoxy]hexadecane
CID 174471025
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
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

Frequently Asked Questions

What is the IUPAC name of 3-non-8-enoxy-2-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-1-ol?
The IUPAC name of 3-non-8-enoxy-2-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-1-ol (CID 168868394) is 3-non-8-enoxy-2-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-1-ol.
What is the SMILES notation for 3-non-8-enoxy-2-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-1-ol?
The canonical SMILES for 3-non-8-enoxy-2-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-1-ol is C=CCCCCCCCOCC(CO)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C.
What is the InChIKey of 3-non-8-enoxy-2-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-1-ol?
The InChIKey is KXHLPFWVGVIMSL-NXFCCEIPSA-N. The full InChI is InChI=1S/C32H64O3/c1-7-8-9-10-11-12-13-24-34-27-32(26-33)35-25-23-31(6)22-16-21-30(5)20-15-19-29(4)18-14-17-28(2)3/h7,28-33H,1,8-27H2,2-6H3/t29-,30-,31?,32?/m1/s1.
What are the key properties of 3-non-8-enoxy-2-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-1-ol?
3-non-8-enoxy-2-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-1-ol has a molecular weight of 496.86 g/mol, XLogP of 9.37, 27 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-non-8-enoxy-2-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-1-ol is sourced from PubChem (CID 168868394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).