11-(20-hydroxyicos-18-en-10-yloxy)icos-2-en-1-ol

C40H78O3 — CID 57126628

IUPAC11-(20-hydroxyicos-18-en-10-yloxy)icos-2-en-1-ol
SMILESCCCCCCCCCC(CCCCCCCC=CCO)OC(CCCCCCCC=CCO)CCCCCCCCC
InChIInChI=1S/C40H78O3/c1-3-5-7-9-15-21-27-33-39(35-29-23-17-11-13-19-25-31-37-41)43-40(34-28-22-16-10-8-6-4-2)36-30-24-18-12-14-20-26-32-38-42/h25-26,31-32,39-42H,3-24,27-30,33-38H2,1-2H3
InChIKeyIQVWFEHHNFMBRQ-UHFFFAOYSA-N
MW607.06 g/mol
LogP12.58
Rot. Bonds36

About 11-(20-hydroxyicos-18-en-10-yloxy)icos-2-en-1-ol

11-(20-hydroxyicos-18-en-10-yloxy)icos-2-en-1-ol (PubChem CID 57126628) has the molecular formula C40H78O3 and a molecular weight of 607.06 g/mol. Its IUPAC name is 11-(20-hydroxyicos-18-en-10-yloxy)icos-2-en-1-ol.

Molecular Properties

Compound Name11-(20-hydroxyicos-18-en-10-yloxy)icos-2-en-1-ol
PubChem CID57126628
Molecular FormulaC40H78O3
Molecular Weight607.06 g/mol
Exact Mass606.60
IUPAC Name11-(20-hydroxyicos-18-en-10-yloxy)icos-2-en-1-ol
SMILESCCCCCCCCCC(CCCCCCCC=CCO)OC(CCCCCCCC=CCO)CCCCCCCCC
InChIInChI=1S/C40H78O3/c1-3-5-7-9-15-21-27-33-39(35-29-23-17-11-13-19-25-31-37-41)43-40(34-28-22-16-10-8-6-4-2)36-30-24-18-12-14-20-26-32-38-42/h25-26,31-32,39-42H,3-24,27-30,33-38H2,1-2H3
InChIKeyIQVWFEHHNFMBRQ-UHFFFAOYSA-N
XLogP12.58
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.06
LogP ≤ 512.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-nonadec-2-en-1-ol
CID 10869774
(11Z)-icosa-2,11-dien-1-ol
CID 173009253
(E)-undec-2-en-1-ol
CID 5365004
(2E,6E,10E)-tricosa-2,6,10-trien-1-ol
CID 11461788
3-[1-(diethylamino)icos-11-en-3-yloxy]-N,N-diethylicos-11-en-1-amine
CID 73034967
(2E,13Z)-octadeca-2,13-dien-1-ol
CID 5283306
octadeca-2,13-dien-1-ol
CID 543270
16-tetratriacontan-16-yloxytetratriacontane
CID 91150918
(Z)-3-[(Z)-1-[di(propan-2-yl)amino]icos-11-en-3-yl]oxy-N,N-di(propan-2-yl)icos-11-en-1-amine
CID 11672241
(E)-8-phenylmethoxyhexadec-2-en-1-ol
CID 68638312
2-(1-hydroxyhexadecan-2-yloxy)hexadecan-1-ol
CID 87617738
(Z)-but-2-enedioic acid;dec-2-en-1-ol
CID 174232749

Frequently Asked Questions

What is the IUPAC name of 11-(20-hydroxyicos-18-en-10-yloxy)icos-2-en-1-ol?
The IUPAC name of 11-(20-hydroxyicos-18-en-10-yloxy)icos-2-en-1-ol (CID 57126628) is 11-(20-hydroxyicos-18-en-10-yloxy)icos-2-en-1-ol.
What is the SMILES notation for 11-(20-hydroxyicos-18-en-10-yloxy)icos-2-en-1-ol?
The canonical SMILES for 11-(20-hydroxyicos-18-en-10-yloxy)icos-2-en-1-ol is CCCCCCCCCC(CCCCCCCC=CCO)OC(CCCCCCCC=CCO)CCCCCCCCC.
What is the InChIKey of 11-(20-hydroxyicos-18-en-10-yloxy)icos-2-en-1-ol?
The InChIKey is IQVWFEHHNFMBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78O3/c1-3-5-7-9-15-21-27-33-39(35-29-23-17-11-13-19-25-31-37-41)43-40(34-28-22-16-10-8-6-4-2)36-30-24-18-12-14-20-26-32-38-42/h25-26,31-32,39-42H,3-24,27-30,33-38H2,1-2H3.
What are the key properties of 11-(20-hydroxyicos-18-en-10-yloxy)icos-2-en-1-ol?
11-(20-hydroxyicos-18-en-10-yloxy)icos-2-en-1-ol has a molecular weight of 607.06 g/mol, XLogP of 12.58, 36 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(20-hydroxyicos-18-en-10-yloxy)icos-2-en-1-ol is sourced from PubChem (CID 57126628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).