octacos-10-ene-1,12-diol

C28H56O2 — CID 86172609

IUPACoctacos-10-ene-1,12-diol
SMILESCCCCCCCCCCCCCCCCC(O)C=CCCCCCCCCCO
InChIInChI=1S/C28H56O2/c1-2-3-4-5-6-7-8-9-10-11-13-16-19-22-25-28(30)26-23-20-17-14-12-15-18-21-24-27-29/h23,26,28-30H,2-22,24-25,27H2,1H3
InChIKeyAPNXBSZKFIAFGU-UHFFFAOYSA-N
MW424.75 g/mol
LogP8.89
Rot. Bonds25

About octacos-10-ene-1,12-diol

octacos-10-ene-1,12-diol (PubChem CID 86172609) has the molecular formula C28H56O2 and a molecular weight of 424.75 g/mol. Its IUPAC name is octacos-10-ene-1,12-diol.

Molecular Properties

Compound Nameoctacos-10-ene-1,12-diol
PubChem CID86172609
Molecular FormulaC28H56O2
Molecular Weight424.75 g/mol
Exact Mass424.43
IUPAC Nameoctacos-10-ene-1,12-diol
SMILESCCCCCCCCCCCCCCCCC(O)C=CCCCCCCCCCO
InChIInChI=1S/C28H56O2/c1-2-3-4-5-6-7-8-9-10-11-13-16-19-22-25-28(30)26-23-20-17-14-12-15-18-21-24-27-29/h23,26,28-30H,2-22,24-25,27H2,1H3
InChIKeyAPNXBSZKFIAFGU-UHFFFAOYSA-N
XLogP8.89
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.75
LogP ≤ 58.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

(E)-octadec-6-ene-1,8-diol
CID 10265918
(16R)-icosa-5,14-diene-1,16-diol
CID 91200816
henicos-7-en-6-ol
CID 91409967
icosa-7,15-diene-6,9-diol
CID 57175111
(5Z,8Z,11Z,14Z,16R)-icosa-5,8,11,14-tetraene-1,16-diol
CID 59098331
undec-5-en-4-ol
CID 73071371
(E,13R)-13-hydroxyoctadec-11-enoic acid
CID 56935869
(Z,16R)-16-hydroxyhenicos-14-enoic acid
CID 11439238
(E,12R)-12-hydroxyheptadec-10-enoic acid
CID 129382398
(E,2S)-dec-3-ene-1,2-diol
CID 101192698
(Z)-11-hydroxyoctadec-9-enoate
CID 171037416
(4E,12E)-14-hydroxyicosa-4,12-dienoic acid
CID 102068269

Frequently Asked Questions

What is the IUPAC name of octacos-10-ene-1,12-diol?
The IUPAC name of octacos-10-ene-1,12-diol (CID 86172609) is octacos-10-ene-1,12-diol.
What is the SMILES notation for octacos-10-ene-1,12-diol?
The canonical SMILES for octacos-10-ene-1,12-diol is CCCCCCCCCCCCCCCCC(O)C=CCCCCCCCCCO.
What is the InChIKey of octacos-10-ene-1,12-diol?
The InChIKey is APNXBSZKFIAFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56O2/c1-2-3-4-5-6-7-8-9-10-11-13-16-19-22-25-28(30)26-23-20-17-14-12-15-18-21-24-27-29/h23,26,28-30H,2-22,24-25,27H2,1H3.
What are the key properties of octacos-10-ene-1,12-diol?
octacos-10-ene-1,12-diol has a molecular weight of 424.75 g/mol, XLogP of 8.89, 25 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octacos-10-ene-1,12-diol is sourced from PubChem (CID 86172609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).