hentriacont-28-en-2,4,16,30-tetrayne-1,6-diol

C31H46O2 — CID 72971928

IUPAChentriacont-28-en-2,4,16,30-tetrayne-1,6-diol
SMILESC#CC=CCCCCCCCCCCC#CCCCCCCCCCC(O)C#CC#CCO
InChIInChI=1S/C31H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28-31(33)29-26-24-27-30-32/h1,3-4,31-33H,5-14,17-23,25,28,30H2
InChIKeyMJRYMHVVDZNHNP-UHFFFAOYSA-N
MW450.71 g/mol
LogP6.95
Rot. Bonds19

About hentriacont-28-en-2,4,16,30-tetrayne-1,6-diol

hentriacont-28-en-2,4,16,30-tetrayne-1,6-diol (PubChem CID 72971928) has the molecular formula C31H46O2 and a molecular weight of 450.71 g/mol. Its IUPAC name is hentriacont-28-en-2,4,16,30-tetrayne-1,6-diol.

Molecular Properties

Compound Namehentriacont-28-en-2,4,16,30-tetrayne-1,6-diol
PubChem CID72971928
Molecular FormulaC31H46O2
Molecular Weight450.71 g/mol
Exact Mass450.35
IUPAC Namehentriacont-28-en-2,4,16,30-tetrayne-1,6-diol
SMILESC#CC=CCCCCCCCCCCC#CCCCCCCCCCC(O)C#CC#CCO
InChIInChI=1S/C31H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28-31(33)29-26-24-27-30-32/h1,3-4,31-33H,5-14,17-23,25,28,30H2
InChIKeyMJRYMHVVDZNHNP-UHFFFAOYSA-N
XLogP6.95
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.71
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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pentatriaconta-17,31-dien-2,4,19,34-tetrayne-1,6,33-triol
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(6R)-tricos-16-en-2,4-diyne-1,6-diol
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(Z,6R)-tricos-16-en-2,4-diyne-1,6-diol
CID 23425024
(E)-3,28,33-trihydroxytritriacont-4-en-1,29,31-triyn-16-one
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heptacos-3-en-1,8,14,20-tetrayne
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CID 10556398
heptadec-16-en-4,6-diyn-8-ol
CID 162872076
(11E,15E)-16-bromohexadeca-11,15-dien-3,5,13-triyne-1,2-diol
CID 11141768
(3S,4E,14S)-hexatetraconta-4,21,27,43-tetraen-1,12,15,45-tetrayne-3,14-diol
CID 162957117
(3E,13E)-hexadeca-3,13-dien-1,15-diyne
CID 101416454

Frequently Asked Questions

What is the IUPAC name of hentriacont-28-en-2,4,16,30-tetrayne-1,6-diol?
The IUPAC name of hentriacont-28-en-2,4,16,30-tetrayne-1,6-diol (CID 72971928) is hentriacont-28-en-2,4,16,30-tetrayne-1,6-diol.
What is the SMILES notation for hentriacont-28-en-2,4,16,30-tetrayne-1,6-diol?
The canonical SMILES for hentriacont-28-en-2,4,16,30-tetrayne-1,6-diol is C#CC=CCCCCCCCCCCC#CCCCCCCCCCC(O)C#CC#CCO.
What is the InChIKey of hentriacont-28-en-2,4,16,30-tetrayne-1,6-diol?
The InChIKey is MJRYMHVVDZNHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28-31(33)29-26-24-27-30-32/h1,3-4,31-33H,5-14,17-23,25,28,30H2.
What are the key properties of hentriacont-28-en-2,4,16,30-tetrayne-1,6-diol?
hentriacont-28-en-2,4,16,30-tetrayne-1,6-diol has a molecular weight of 450.71 g/mol, XLogP of 6.95, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hentriacont-28-en-2,4,16,30-tetrayne-1,6-diol is sourced from PubChem (CID 72971928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).