(16R)-9,16-dihydroxyoctadeca-10,17-dien-12,14-diynoic acid

C18H24O4 — CID 90024114

IUPAC(16R)-9,16-dihydroxyoctadeca-10,17-dien-12,14-diynoic acid
SMILESC=C[C@@H](O)C#CC#CC=CC(O)CCCCCCCC(=O)O
InChIInChI=1S/C18H24O4/c1-2-16(19)12-8-6-7-10-14-17(20)13-9-4-3-5-11-15-18(21)22/h2,10,14,16-17,19-20H,1,3-5,9,11,13,15H2,(H,21,22)/t16-,17?/m1/s1
InChIKeyFERPWRANYSRDCY-TZHYSIJRSA-N
MW304.39 g/mol
LogP2.27
Rot. Bonds10

About (16R)-9,16-dihydroxyoctadeca-10,17-dien-12,14-diynoic acid

(16R)-9,16-dihydroxyoctadeca-10,17-dien-12,14-diynoic acid (PubChem CID 90024114) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is (16R)-9,16-dihydroxyoctadeca-10,17-dien-12,14-diynoic acid.

Molecular Properties

Compound Name(16R)-9,16-dihydroxyoctadeca-10,17-dien-12,14-diynoic acid
PubChem CID90024114
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name(16R)-9,16-dihydroxyoctadeca-10,17-dien-12,14-diynoic acid
SMILESC=C[C@@H](O)C#CC#CC=CC(O)CCCCCCCC(=O)O
InChIInChI=1S/C18H24O4/c1-2-16(19)12-8-6-7-10-14-17(20)13-9-4-3-5-11-15-18(21)22/h2,10,14,16-17,19-20H,1,3-5,9,11,13,15H2,(H,21,22)/t16-,17?/m1/s1
InChIKeyFERPWRANYSRDCY-TZHYSIJRSA-N
XLogP2.27
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

heptadeca-1,8,16-trien-4,6-diyne-3,10-diol
CID 2986
3,10-dihydroxydodeca-4,11-dien-6,8-diynoic acid
CID 71346456
(9R)-9-hydroxyundec-10-enoic acid
CID 24874221
(9S)-9-hydroxyundec-10-enoic acid
CID 73242170
(9Z,15S)-15-hydroxyheptadeca-9,16-dien-11,13-diyn-8-one
CID 162924335
(E)-7,10,18-trihydroxyoctadec-8-enoic acid
CID 146242215
(E)-19-hydroxyicos-17-en-13,15-diynoic acid
CID 24740611
heptadeca-1,9-dien-11,13,15-triyn-8-ol
CID 162964829
(Z)-7,10-dihydroxyoctadec-8-enoic acid
CID 56776194
(2Z)-deca-2,9-dien-4,6-diyne-1,8-diol
CID 90656893
(E,10R,13S)-10,13-dihydroxyicos-11-enoic acid
CID 10020286
(E,8R,11S)-8,11-dihydroxyoctadec-9-enoic acid
CID 10448375

Frequently Asked Questions

What is the IUPAC name of (16R)-9,16-dihydroxyoctadeca-10,17-dien-12,14-diynoic acid?
The IUPAC name of (16R)-9,16-dihydroxyoctadeca-10,17-dien-12,14-diynoic acid (CID 90024114) is (16R)-9,16-dihydroxyoctadeca-10,17-dien-12,14-diynoic acid.
What is the SMILES notation for (16R)-9,16-dihydroxyoctadeca-10,17-dien-12,14-diynoic acid?
The canonical SMILES for (16R)-9,16-dihydroxyoctadeca-10,17-dien-12,14-diynoic acid is C=C[C@@H](O)C#CC#CC=CC(O)CCCCCCCC(=O)O.
What is the InChIKey of (16R)-9,16-dihydroxyoctadeca-10,17-dien-12,14-diynoic acid?
The InChIKey is FERPWRANYSRDCY-TZHYSIJRSA-N. The full InChI is InChI=1S/C18H24O4/c1-2-16(19)12-8-6-7-10-14-17(20)13-9-4-3-5-11-15-18(21)22/h2,10,14,16-17,19-20H,1,3-5,9,11,13,15H2,(H,21,22)/t16-,17?/m1/s1.
What are the key properties of (16R)-9,16-dihydroxyoctadeca-10,17-dien-12,14-diynoic acid?
(16R)-9,16-dihydroxyoctadeca-10,17-dien-12,14-diynoic acid has a molecular weight of 304.39 g/mol, XLogP of 2.27, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (16R)-9,16-dihydroxyoctadeca-10,17-dien-12,14-diynoic acid is sourced from PubChem (CID 90024114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).