(E,12R)-12-hydroxyheptadec-8-en-10-ynoic acid

C17H28O3 — CID 125496148

IUPAC(E,12R)-12-hydroxyheptadec-8-en-10-ynoic acid
SMILESCCCCC[C@@H](O)C#C/C=C/CCCCCCC(=O)O
InChIInChI=1S/C17H28O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h6,8,16,18H,2-5,7,9-10,12-13,15H2,1H3,(H,19,20)/b8-6+/t16-/m1/s1
InChIKeySITYDDHAKSLANG-IQIBNGDESA-N
MW280.41 g/mol
LogP3.91
Rot. Bonds11

About (E,12R)-12-hydroxyheptadec-8-en-10-ynoic acid

(E,12R)-12-hydroxyheptadec-8-en-10-ynoic acid (PubChem CID 125496148) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is (E,12R)-12-hydroxyheptadec-8-en-10-ynoic acid.

Molecular Properties

Compound Name(E,12R)-12-hydroxyheptadec-8-en-10-ynoic acid
PubChem CID125496148
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name(E,12R)-12-hydroxyheptadec-8-en-10-ynoic acid
SMILESCCCCC[C@@H](O)C#C/C=C/CCCCCCC(=O)O
InChIInChI=1S/C17H28O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h6,8,16,18H,2-5,7,9-10,12-13,15H2,1H3,(H,19,20)/b8-6+/t16-/m1/s1
InChIKeySITYDDHAKSLANG-IQIBNGDESA-N
XLogP3.91
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.91
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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CID 23523148
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CID 23523133
(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
14-hydroxydotriacont-20-enoic acid
CID 168720018
(Z)-8-hydroxytetracos-15-enoic acid
CID 161317669
(6E,10E,12E)-15-hydroxyicosa-6,10,12-trien-8-ynoic acid
CID 170371488
9,12-dihydroxyhexadec-7-en-10-ynoic acid
CID 74318834
(Z)-hexadec-9-enoic acid;2-hydroxyhexadecanoic acid
CID 90010224
tetradec-8-enoic acid
CID 54338786
docos-14-enoic acid
CID 54090186

Frequently Asked Questions

What is the IUPAC name of (E,12R)-12-hydroxyheptadec-8-en-10-ynoic acid?
The IUPAC name of (E,12R)-12-hydroxyheptadec-8-en-10-ynoic acid (CID 125496148) is (E,12R)-12-hydroxyheptadec-8-en-10-ynoic acid.
What is the SMILES notation for (E,12R)-12-hydroxyheptadec-8-en-10-ynoic acid?
The canonical SMILES for (E,12R)-12-hydroxyheptadec-8-en-10-ynoic acid is CCCCC[C@@H](O)C#C/C=C/CCCCCCC(=O)O.
What is the InChIKey of (E,12R)-12-hydroxyheptadec-8-en-10-ynoic acid?
The InChIKey is SITYDDHAKSLANG-IQIBNGDESA-N. The full InChI is InChI=1S/C17H28O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h6,8,16,18H,2-5,7,9-10,12-13,15H2,1H3,(H,19,20)/b8-6+/t16-/m1/s1.
What are the key properties of (E,12R)-12-hydroxyheptadec-8-en-10-ynoic acid?
(E,12R)-12-hydroxyheptadec-8-en-10-ynoic acid has a molecular weight of 280.41 g/mol, XLogP of 3.91, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,12R)-12-hydroxyheptadec-8-en-10-ynoic acid is sourced from PubChem (CID 125496148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).