(5E)-21-hydroxy-2-methyltritetraconta-1,5-dien-7-one

C44H84O2 — CID 101041118

IUPAC(5E)-21-hydroxy-2-methyltritetraconta-1,5-dien-7-one
SMILESC=C(C)CC/C=C/C(=O)CCCCCCCCCCCCCC(O)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H84O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-26-29-32-38-43(45)39-33-30-27-24-21-19-22-25-28-31-34-40-44(46)41-36-35-37-42(2)3/h36,41,43,45H,2,4-35,37-40H2,1,3H3/b41-36+
InChIKeyZUOATUJMIHCSSK-JWBCNFBXSA-N
MW645.15 g/mol
LogP15.11
Rot. Bonds39

About (5E)-21-hydroxy-2-methyltritetraconta-1,5-dien-7-one

(5E)-21-hydroxy-2-methyltritetraconta-1,5-dien-7-one (PubChem CID 101041118) has the molecular formula C44H84O2 and a molecular weight of 645.15 g/mol. Its IUPAC name is (5E)-21-hydroxy-2-methyltritetraconta-1,5-dien-7-one.

Molecular Properties

Compound Name(5E)-21-hydroxy-2-methyltritetraconta-1,5-dien-7-one
PubChem CID101041118
Molecular FormulaC44H84O2
Molecular Weight645.15 g/mol
Exact Mass644.65
IUPAC Name(5E)-21-hydroxy-2-methyltritetraconta-1,5-dien-7-one
SMILESC=C(C)CC/C=C/C(=O)CCCCCCCCCCCCCC(O)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H84O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-26-29-32-38-43(45)39-33-30-27-24-21-19-22-25-28-31-34-40-44(46)41-36-35-37-42(2)3/h36,41,43,45H,2,4-35,37-40H2,1,3H3/b41-36+
InChIKeyZUOATUJMIHCSSK-JWBCNFBXSA-N
XLogP15.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds39
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.15
LogP ≤ 515.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-21-hydroxy-2-methyltritetraconta-1,5-dien-7-one?
The IUPAC name of (5E)-21-hydroxy-2-methyltritetraconta-1,5-dien-7-one (CID 101041118) is (5E)-21-hydroxy-2-methyltritetraconta-1,5-dien-7-one.
What is the SMILES notation for (5E)-21-hydroxy-2-methyltritetraconta-1,5-dien-7-one?
The canonical SMILES for (5E)-21-hydroxy-2-methyltritetraconta-1,5-dien-7-one is C=C(C)CC/C=C/C(=O)CCCCCCCCCCCCCC(O)CCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (5E)-21-hydroxy-2-methyltritetraconta-1,5-dien-7-one?
The InChIKey is ZUOATUJMIHCSSK-JWBCNFBXSA-N. The full InChI is InChI=1S/C44H84O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-26-29-32-38-43(45)39-33-30-27-24-21-19-22-25-28-31-34-40-44(46)41-36-35-37-42(2)3/h36,41,43,45H,2,4-35,37-40H2,1,3H3/b41-36+.
What are the key properties of (5E)-21-hydroxy-2-methyltritetraconta-1,5-dien-7-one?
(5E)-21-hydroxy-2-methyltritetraconta-1,5-dien-7-one has a molecular weight of 645.15 g/mol, XLogP of 15.11, 39 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-21-hydroxy-2-methyltritetraconta-1,5-dien-7-one is sourced from PubChem (CID 101041118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).