(3R,4R,7S,11R)-3,7,11,15-tetramethylhexadec-1-ene-3,4-diol

C20H40O2 — CID 162957305

IUPAC(3R,4R,7S,11R)-3,7,11,15-tetramethylhexadec-1-ene-3,4-diol
SMILESC=C[C@@](C)(O)[C@H](O)CC[C@@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C20H40O2/c1-7-20(6,22)19(21)15-14-18(5)13-9-12-17(4)11-8-10-16(2)3/h7,16-19,21-22H,1,8-15H2,2-6H3/t17-,18+,19-,20-/m1/s1
InChIKeyAIGNAKDHCZHHSV-IYWMVGAKSA-N
MW312.54 g/mol
LogP5.33
Rot. Bonds13

About (3R,4R,7S,11R)-3,7,11,15-tetramethylhexadec-1-ene-3,4-diol

(3R,4R,7S,11R)-3,7,11,15-tetramethylhexadec-1-ene-3,4-diol (PubChem CID 162957305) has the molecular formula C20H40O2 and a molecular weight of 312.54 g/mol. Its IUPAC name is (3R,4R,7S,11R)-3,7,11,15-tetramethylhexadec-1-ene-3,4-diol.

Molecular Properties

Compound Name(3R,4R,7S,11R)-3,7,11,15-tetramethylhexadec-1-ene-3,4-diol
PubChem CID162957305
Molecular FormulaC20H40O2
Molecular Weight312.54 g/mol
Exact Mass312.30
IUPAC Name(3R,4R,7S,11R)-3,7,11,15-tetramethylhexadec-1-ene-3,4-diol
SMILESC=C[C@@](C)(O)[C@H](O)CC[C@@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C20H40O2/c1-7-20(6,22)19(21)15-14-18(5)13-9-12-17(4)11-8-10-16(2)3/h7,16-19,21-22H,1,8-15H2,2-6H3/t17-,18+,19-,20-/m1/s1
InChIKeyAIGNAKDHCZHHSV-IYWMVGAKSA-N
XLogP5.33
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.54
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(3R,4R,7S,11S)-3,7,11,15-tetramethylhexadec-1-ene-3,4-diol
CID 162957304
(2S,7S,11S)-7,11,15-trimethyl-3-methylidenehexadecane-1,2-diol
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7,11,15-Trimethyl-3-methylidenehexadecane-1,2-diol
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Frequently Asked Questions

What is the IUPAC name of (3R,4R,7S,11R)-3,7,11,15-tetramethylhexadec-1-ene-3,4-diol?
The IUPAC name of (3R,4R,7S,11R)-3,7,11,15-tetramethylhexadec-1-ene-3,4-diol (CID 162957305) is (3R,4R,7S,11R)-3,7,11,15-tetramethylhexadec-1-ene-3,4-diol.
What is the SMILES notation for (3R,4R,7S,11R)-3,7,11,15-tetramethylhexadec-1-ene-3,4-diol?
The canonical SMILES for (3R,4R,7S,11R)-3,7,11,15-tetramethylhexadec-1-ene-3,4-diol is C=C[C@@](C)(O)[C@H](O)CC[C@@H](C)CCC[C@H](C)CCCC(C)C.
What is the InChIKey of (3R,4R,7S,11R)-3,7,11,15-tetramethylhexadec-1-ene-3,4-diol?
The InChIKey is AIGNAKDHCZHHSV-IYWMVGAKSA-N. The full InChI is InChI=1S/C20H40O2/c1-7-20(6,22)19(21)15-14-18(5)13-9-12-17(4)11-8-10-16(2)3/h7,16-19,21-22H,1,8-15H2,2-6H3/t17-,18+,19-,20-/m1/s1.
What are the key properties of (3R,4R,7S,11R)-3,7,11,15-tetramethylhexadec-1-ene-3,4-diol?
(3R,4R,7S,11R)-3,7,11,15-tetramethylhexadec-1-ene-3,4-diol has a molecular weight of 312.54 g/mol, XLogP of 5.33, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,7S,11R)-3,7,11,15-tetramethylhexadec-1-ene-3,4-diol is sourced from PubChem (CID 162957305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).