(2S)-3-[(Z)-11-methyldodec-1-en-3-ynoxy]propane-1,2-diol

C16H28O3 — CID 10587988

IUPAC(2S)-3-[(Z)-11-methyldodec-1-en-3-ynoxy]propane-1,2-diol
SMILESCC(C)CCCCCCC#C/C=C\OC[C@@H](O)CO
InChIInChI=1S/C16H28O3/c1-15(2)11-9-7-5-3-4-6-8-10-12-19-14-16(18)13-17/h10,12,15-18H,3-5,7,9,11,13-14H2,1-2H3/b12-10-/t16-/m0/s1
InChIKeyIOWSKCNRTHBIOJ-DMIOIOJGSA-N
MW268.40 g/mol
LogP2.87
Rot. Bonds10

About (2S)-3-[(Z)-11-methyldodec-1-en-3-ynoxy]propane-1,2-diol

(2S)-3-[(Z)-11-methyldodec-1-en-3-ynoxy]propane-1,2-diol (PubChem CID 10587988) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is (2S)-3-[(Z)-11-methyldodec-1-en-3-ynoxy]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[(Z)-11-methyldodec-1-en-3-ynoxy]propane-1,2-diol
PubChem CID10587988
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name(2S)-3-[(Z)-11-methyldodec-1-en-3-ynoxy]propane-1,2-diol
SMILESCC(C)CCCCCCC#C/C=C\OC[C@@H](O)CO
InChIInChI=1S/C16H28O3/c1-15(2)11-9-7-5-3-4-6-8-10-12-19-14-16(18)13-17/h10,12,15-18H,3-5,7,9,11,13-14H2,1-2H3/b12-10-/t16-/m0/s1
InChIKeyIOWSKCNRTHBIOJ-DMIOIOJGSA-N
XLogP2.87
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-[(Z)-10-methyldodec-1-en-3-ynoxy]propane-1,2-diol
CID 10849534
(2S)-24-methylpentacosane-1,2-diol
CID 162845743
19-methylicos-11-yn-1-ol
CID 141402003
16-methylheptadec-9-yn-1-ol
CID 139685111
3-[2-hydroxy-3-(8-methylnonoxy)propoxy]propane-1,2-diol
CID 71375851
(2R)-3-[(E)-prop-1-enoxy]propane-1,2-diol
CID 131246750
[(2S)-2,3-dihydroxypropyl] 13-methyltetradecanoate
CID 51543807
3-(20-methylhenicosan-5-yloxy)propane-1,2-diol
CID 88620635
2,3-dihydroxypropyl 12-methyltridecanoate
CID 10828227
2,3-dihydroxypropyl 13-methyltetradecanoate
CID 10852911
17-methyloctadec-2-yne
CID 123546762
(2S)-3-[(1E,3E,5E,7E,9E)-dodeca-1,3,5,7,9-pentaenoxy]propane-1,2-diol
CID 6437067

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(Z)-11-methyldodec-1-en-3-ynoxy]propane-1,2-diol?
The IUPAC name of (2S)-3-[(Z)-11-methyldodec-1-en-3-ynoxy]propane-1,2-diol (CID 10587988) is (2S)-3-[(Z)-11-methyldodec-1-en-3-ynoxy]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[(Z)-11-methyldodec-1-en-3-ynoxy]propane-1,2-diol?
The canonical SMILES for (2S)-3-[(Z)-11-methyldodec-1-en-3-ynoxy]propane-1,2-diol is CC(C)CCCCCCC#C/C=C\OC[C@@H](O)CO.
What is the InChIKey of (2S)-3-[(Z)-11-methyldodec-1-en-3-ynoxy]propane-1,2-diol?
The InChIKey is IOWSKCNRTHBIOJ-DMIOIOJGSA-N. The full InChI is InChI=1S/C16H28O3/c1-15(2)11-9-7-5-3-4-6-8-10-12-19-14-16(18)13-17/h10,12,15-18H,3-5,7,9,11,13-14H2,1-2H3/b12-10-/t16-/m0/s1.
What are the key properties of (2S)-3-[(Z)-11-methyldodec-1-en-3-ynoxy]propane-1,2-diol?
(2S)-3-[(Z)-11-methyldodec-1-en-3-ynoxy]propane-1,2-diol has a molecular weight of 268.40 g/mol, XLogP of 2.87, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(Z)-11-methyldodec-1-en-3-ynoxy]propane-1,2-diol is sourced from PubChem (CID 10587988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).