(6E,10E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,14,16,18,20,22,26,30-nonaene-2,3-diol

C40H64O2 — CID 87443987

IUPAC(6E,10E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,14,16,18,20,22,26,30-nonaene-2,3-diol
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C=C/C(C)=C/C=C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC(O)C(C)(C)O
InChIInChI=1S/C40H64O2/c1-32(2)18-13-21-35(5)24-16-27-36(6)25-14-22-33(3)19-11-12-20-34(4)23-15-26-37(7)28-17-29-38(8)30-31-39(41)40(9,10)42/h11-12,14,18-20,22,24-26,29,39,41-42H,13,15-17,21,23,27-28,30-31H2,1-10H3/b12-11+,22-14+,33-19+,34-20+,35-24+,36-25+,37-26+,38-29+
InChIKeyLYGOWMNSQUUWMI-NOASVPEQSA-N
MW576.95 g/mol
LogP11.78
Rot. Bonds20

About (6E,10E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,14,16,18,20,22,26,30-nonaene-2,3-diol

(6E,10E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,14,16,18,20,22,26,30-nonaene-2,3-diol (PubChem CID 87443987) has the molecular formula C40H64O2 and a molecular weight of 576.95 g/mol. Its IUPAC name is (6E,10E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,14,16,18,20,22,26,30-nonaene-2,3-diol.

Molecular Properties

Compound Name(6E,10E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,14,16,18,20,22,26,30-nonaene-2,3-diol
PubChem CID87443987
Molecular FormulaC40H64O2
Molecular Weight576.95 g/mol
Exact Mass576.49
IUPAC Name(6E,10E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,14,16,18,20,22,26,30-nonaene-2,3-diol
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C=C/C(C)=C/C=C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC(O)C(C)(C)O
InChIInChI=1S/C40H64O2/c1-32(2)18-13-21-35(5)24-16-27-36(6)25-14-22-33(3)19-11-12-20-34(4)23-15-26-37(7)28-17-29-38(8)30-31-39(41)40(9,10)42/h11-12,14,18-20,22,24-26,29,39,41-42H,13,15-17,21,23,27-28,30-31H2,1-10H3/b12-11+,22-14+,33-19+,34-20+,35-24+,36-25+,37-26+,38-29+
InChIKeyLYGOWMNSQUUWMI-NOASVPEQSA-N
XLogP11.78
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.95
LogP ≤ 511.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (6E,10E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,14,16,18,20,22,26,30-nonaene-2,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6E,10E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,14,16,18,20,22,26,30-nonaene-2,3-diol?
The IUPAC name of (6E,10E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,14,16,18,20,22,26,30-nonaene-2,3-diol (CID 87443987) is (6E,10E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,14,16,18,20,22,26,30-nonaene-2,3-diol.
What is the SMILES notation for (6E,10E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,14,16,18,20,22,26,30-nonaene-2,3-diol?
The canonical SMILES for (6E,10E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,14,16,18,20,22,26,30-nonaene-2,3-diol is CC(C)=CCC/C(C)=C/CC/C(C)=C/C=C/C(C)=C/C=C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC(O)C(C)(C)O.
What is the InChIKey of (6E,10E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,14,16,18,20,22,26,30-nonaene-2,3-diol?
The InChIKey is LYGOWMNSQUUWMI-NOASVPEQSA-N. The full InChI is InChI=1S/C40H64O2/c1-32(2)18-13-21-35(5)24-16-27-36(6)25-14-22-33(3)19-11-12-20-34(4)23-15-26-37(7)28-17-29-38(8)30-31-39(41)40(9,10)42/h11-12,14,18-20,22,24-26,29,39,41-42H,13,15-17,21,23,27-28,30-31H2,1-10H3/b12-11+,22-14+,33-19+,34-20+,35-24+,36-25+,37-26+,38-29+.
What are the key properties of (6E,10E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,14,16,18,20,22,26,30-nonaene-2,3-diol?
(6E,10E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,14,16,18,20,22,26,30-nonaene-2,3-diol has a molecular weight of 576.95 g/mol, XLogP of 11.78, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,10E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,14,16,18,20,22,26,30-nonaene-2,3-diol is sourced from PubChem (CID 87443987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).