octacos-21-en-10-ol

C28H56O — CID 163011476

IUPACoctacos-21-en-10-ol
SMILESCCCCCCC=CCCCCCCCCCCC(O)CCCCCCCCC
InChIInChI=1S/C28H56O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-27-28(29)26-24-22-20-10-8-6-4-2/h12-13,28-29H,3-11,14-27H2,1-2H3
InChIKeyIOCJBHHHDBCPDI-UHFFFAOYSA-N
MW408.76 g/mol
LogP9.92
Rot. Bonds24

About octacos-21-en-10-ol

octacos-21-en-10-ol (PubChem CID 163011476) has the molecular formula C28H56O and a molecular weight of 408.76 g/mol. Its IUPAC name is octacos-21-en-10-ol.

Molecular Properties

Compound Nameoctacos-21-en-10-ol
PubChem CID163011476
Molecular FormulaC28H56O
Molecular Weight408.76 g/mol
Exact Mass408.43
IUPAC Nameoctacos-21-en-10-ol
SMILESCCCCCCC=CCCCCCCCCCCC(O)CCCCCCCCC
InChIInChI=1S/C28H56O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-27-28(29)26-24-22-20-10-8-6-4-2/h12-13,28-29H,3-11,14-27H2,1-2H3
InChIKeyIOCJBHHHDBCPDI-UHFFFAOYSA-N
XLogP9.92
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds24
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.76
LogP ≤ 59.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-tetracos-6-en-10-ol
CID 168947717
(E)-hentetracont-36-en-5-ol
CID 87492179
henicosa-6,15-dien-10-ol
CID 141379717
(Z)-octadec-10-en-8-ol
CID 173051806
octadec-9-ene-1,2-diol
CID 139720566
(Z)-pentadec-8-en-6-ol
CID 10398809
(E,10S)-henicos-7-en-10-ol
CID 14607531
(Z)-4-hydroxyoctadec-9-enal
CID 173341795
(E)-hexadec-7-ene-1,3-diol
CID 134326669
(Z)-octacos-19-ene-10,11-diol
CID 87651448
octadec-4-ene-1,8-diol
CID 123554473
(E)-hentriacont-22-ene-2,4-diol
CID 101083869

Frequently Asked Questions

What is the IUPAC name of octacos-21-en-10-ol?
The IUPAC name of octacos-21-en-10-ol (CID 163011476) is octacos-21-en-10-ol.
What is the SMILES notation for octacos-21-en-10-ol?
The canonical SMILES for octacos-21-en-10-ol is CCCCCCC=CCCCCCCCCCCC(O)CCCCCCCCC.
What is the InChIKey of octacos-21-en-10-ol?
The InChIKey is IOCJBHHHDBCPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-27-28(29)26-24-22-20-10-8-6-4-2/h12-13,28-29H,3-11,14-27H2,1-2H3.
What are the key properties of octacos-21-en-10-ol?
octacos-21-en-10-ol has a molecular weight of 408.76 g/mol, XLogP of 9.92, 24 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octacos-21-en-10-ol is sourced from PubChem (CID 163011476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).