2-[(3S,6R)-6-[(E)-hexadec-6-en-4-ynyl]-6-methoxydioxan-3-yl]acetic acid

C23H38O5 — CID 10620668

IUPAC2-[(3S,6R)-6-[(E)-hexadec-6-en-4-ynyl]-6-methoxydioxan-3-yl]acetic acid
SMILESCCCCCCCCC/C=C/C#CCCC[C@]1(OC)CC[C@@H](CC(=O)O)OO1
InChIInChI=1S/C23H38O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23(26-2)19-17-21(27-28-23)20-22(24)25/h11-12,21H,3-10,15-20H2,1-2H3,(H,24,25)/b12-11+/t21-,23+/m0/s1
InChIKeyYLKDYIIQSISYAD-OQMUJVAMSA-N
MW394.55 g/mol
LogP5.78
Rot. Bonds14

About 2-[(3S,6R)-6-[(E)-hexadec-6-en-4-ynyl]-6-methoxydioxan-3-yl]acetic acid

2-[(3S,6R)-6-[(E)-hexadec-6-en-4-ynyl]-6-methoxydioxan-3-yl]acetic acid (PubChem CID 10620668) has the molecular formula C23H38O5 and a molecular weight of 394.55 g/mol. Its IUPAC name is 2-[(3S,6R)-6-[(E)-hexadec-6-en-4-ynyl]-6-methoxydioxan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,6R)-6-[(E)-hexadec-6-en-4-ynyl]-6-methoxydioxan-3-yl]acetic acid
PubChem CID10620668
Molecular FormulaC23H38O5
Molecular Weight394.55 g/mol
Exact Mass394.27
IUPAC Name2-[(3S,6R)-6-[(E)-hexadec-6-en-4-ynyl]-6-methoxydioxan-3-yl]acetic acid
SMILESCCCCCCCCC/C=C/C#CCCC[C@]1(OC)CC[C@@H](CC(=O)O)OO1
InChIInChI=1S/C23H38O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23(26-2)19-17-21(27-28-23)20-22(24)25/h11-12,21H,3-10,15-20H2,1-2H3,(H,24,25)/b12-11+/t21-,23+/m0/s1
InChIKeyYLKDYIIQSISYAD-OQMUJVAMSA-N
XLogP5.78
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.55
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-heptadec-8-en-6-yne
CID 101260338
methyl (Z)-octadec-9-en-11-ynoate
CID 59455308
(E)-tridec-4-en-6-yn-1-ol
CID 15420486
(E)-1-pyrrolidin-1-ylhexacos-19-en-17-yn-1-one
CID 91695427
methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonadec-12-en-4,10-diynoate
CID 134976586
icosa-2,4-dienoic acid;methyl icosa-2,4-dienoate
CID 173065923
methyl octadec-5-en-7,9-diynoate
CID 72729837
(E)-octadec-7-en-9,11-diyne
CID 101092836
1-tetradec-2-enylcyclohexane-1,2-dicarboxylic acid
CID 54086177
methyl (4Z)-undeca-2,4-dienoate
CID 172824918
(Z)-heptadec-3-en-5-yne
CID 5367448
(E)-9-hydroperoxyoctadec-10-en-12-ynoic acid
CID 131850370

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6R)-6-[(E)-hexadec-6-en-4-ynyl]-6-methoxydioxan-3-yl]acetic acid?
The IUPAC name of 2-[(3S,6R)-6-[(E)-hexadec-6-en-4-ynyl]-6-methoxydioxan-3-yl]acetic acid (CID 10620668) is 2-[(3S,6R)-6-[(E)-hexadec-6-en-4-ynyl]-6-methoxydioxan-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,6R)-6-[(E)-hexadec-6-en-4-ynyl]-6-methoxydioxan-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,6R)-6-[(E)-hexadec-6-en-4-ynyl]-6-methoxydioxan-3-yl]acetic acid is CCCCCCCCC/C=C/C#CCCC[C@]1(OC)CC[C@@H](CC(=O)O)OO1.
What is the InChIKey of 2-[(3S,6R)-6-[(E)-hexadec-6-en-4-ynyl]-6-methoxydioxan-3-yl]acetic acid?
The InChIKey is YLKDYIIQSISYAD-OQMUJVAMSA-N. The full InChI is InChI=1S/C23H38O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23(26-2)19-17-21(27-28-23)20-22(24)25/h11-12,21H,3-10,15-20H2,1-2H3,(H,24,25)/b12-11+/t21-,23+/m0/s1.
What are the key properties of 2-[(3S,6R)-6-[(E)-hexadec-6-en-4-ynyl]-6-methoxydioxan-3-yl]acetic acid?
2-[(3S,6R)-6-[(E)-hexadec-6-en-4-ynyl]-6-methoxydioxan-3-yl]acetic acid has a molecular weight of 394.55 g/mol, XLogP of 5.78, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6R)-6-[(E)-hexadec-6-en-4-ynyl]-6-methoxydioxan-3-yl]acetic acid is sourced from PubChem (CID 10620668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).