(2S,7S,11S)-7,11,15-trimethyl-3-methylidenehexadecane-1,2-diol

C20H40O2 — CID 163002811

IUPAC(2S,7S,11S)-7,11,15-trimethyl-3-methylidenehexadecane-1,2-diol
SMILESC=C(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)[C@H](O)CO
InChIInChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)20(22)15-21/h16-18,20-22H,5-15H2,1-4H3/t17-,18-,20+/m0/s1
InChIKeyKDJDYRMHRJLXAB-CMKODMSKSA-N
MW312.54 g/mol
LogP5.33
Rot. Bonds14

About (2S,7S,11S)-7,11,15-trimethyl-3-methylidenehexadecane-1,2-diol

(2S,7S,11S)-7,11,15-trimethyl-3-methylidenehexadecane-1,2-diol (PubChem CID 163002811) has the molecular formula C20H40O2 and a molecular weight of 312.54 g/mol. Its IUPAC name is (2S,7S,11S)-7,11,15-trimethyl-3-methylidenehexadecane-1,2-diol.

Molecular Properties

Compound Name(2S,7S,11S)-7,11,15-trimethyl-3-methylidenehexadecane-1,2-diol
PubChem CID163002811
Molecular FormulaC20H40O2
Molecular Weight312.54 g/mol
Exact Mass312.30
IUPAC Name(2S,7S,11S)-7,11,15-trimethyl-3-methylidenehexadecane-1,2-diol
SMILESC=C(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)[C@H](O)CO
InChIInChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)20(22)15-21/h16-18,20-22H,5-15H2,1-4H3/t17-,18-,20+/m0/s1
InChIKeyKDJDYRMHRJLXAB-CMKODMSKSA-N
XLogP5.33
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
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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Frequently Asked Questions

What is the IUPAC name of (2S,7S,11S)-7,11,15-trimethyl-3-methylidenehexadecane-1,2-diol?
The IUPAC name of (2S,7S,11S)-7,11,15-trimethyl-3-methylidenehexadecane-1,2-diol (CID 163002811) is (2S,7S,11S)-7,11,15-trimethyl-3-methylidenehexadecane-1,2-diol.
What is the SMILES notation for (2S,7S,11S)-7,11,15-trimethyl-3-methylidenehexadecane-1,2-diol?
The canonical SMILES for (2S,7S,11S)-7,11,15-trimethyl-3-methylidenehexadecane-1,2-diol is C=C(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)[C@H](O)CO.
What is the InChIKey of (2S,7S,11S)-7,11,15-trimethyl-3-methylidenehexadecane-1,2-diol?
The InChIKey is KDJDYRMHRJLXAB-CMKODMSKSA-N. The full InChI is InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)20(22)15-21/h16-18,20-22H,5-15H2,1-4H3/t17-,18-,20+/m0/s1.
What are the key properties of (2S,7S,11S)-7,11,15-trimethyl-3-methylidenehexadecane-1,2-diol?
(2S,7S,11S)-7,11,15-trimethyl-3-methylidenehexadecane-1,2-diol has a molecular weight of 312.54 g/mol, XLogP of 5.33, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7S,11S)-7,11,15-trimethyl-3-methylidenehexadecane-1,2-diol is sourced from PubChem (CID 163002811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).