(E,3R)-14-methylnonadec-4-en-1-yn-3-ol

C20H36O — CID 171118588

IUPAC(E,3R)-14-methylnonadec-4-en-1-yn-3-ol
SMILESC#C[C@H](O)/C=C/CCCCCCCCC(C)CCCCC
InChIInChI=1S/C20H36O/c1-4-6-13-16-19(3)17-14-11-9-7-8-10-12-15-18-20(21)5-2/h2,15,18-21H,4,6-14,16-17H2,1,3H3/b18-15+/t19?,20-/m0/s1
InChIKeyPYXSNRDOLVBCQC-ZKKISFEESA-N
MW292.51 g/mol
LogP5.87
Rot. Bonds14

About (E,3R)-14-methylnonadec-4-en-1-yn-3-ol

(E,3R)-14-methylnonadec-4-en-1-yn-3-ol (PubChem CID 171118588) has the molecular formula C20H36O and a molecular weight of 292.51 g/mol. Its IUPAC name is (E,3R)-14-methylnonadec-4-en-1-yn-3-ol.

Molecular Properties

Compound Name(E,3R)-14-methylnonadec-4-en-1-yn-3-ol
PubChem CID171118588
Molecular FormulaC20H36O
Molecular Weight292.51 g/mol
Exact Mass292.28
IUPAC Name(E,3R)-14-methylnonadec-4-en-1-yn-3-ol
SMILESC#C[C@H](O)/C=C/CCCCCCCCC(C)CCCCC
InChIInChI=1S/C20H36O/c1-4-6-13-16-19(3)17-14-11-9-7-8-10-12-15-18-20(21)5-2/h2,15,18-21H,4,6-14,16-17H2,1,3H3/b18-15+/t19?,20-/m0/s1
InChIKeyPYXSNRDOLVBCQC-ZKKISFEESA-N
XLogP5.87
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.51
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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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Frequently Asked Questions

What is the IUPAC name of (E,3R)-14-methylnonadec-4-en-1-yn-3-ol?
The IUPAC name of (E,3R)-14-methylnonadec-4-en-1-yn-3-ol (CID 171118588) is (E,3R)-14-methylnonadec-4-en-1-yn-3-ol.
What is the SMILES notation for (E,3R)-14-methylnonadec-4-en-1-yn-3-ol?
The canonical SMILES for (E,3R)-14-methylnonadec-4-en-1-yn-3-ol is C#C[C@H](O)/C=C/CCCCCCCCC(C)CCCCC.
What is the InChIKey of (E,3R)-14-methylnonadec-4-en-1-yn-3-ol?
The InChIKey is PYXSNRDOLVBCQC-ZKKISFEESA-N. The full InChI is InChI=1S/C20H36O/c1-4-6-13-16-19(3)17-14-11-9-7-8-10-12-15-18-20(21)5-2/h2,15,18-21H,4,6-14,16-17H2,1,3H3/b18-15+/t19?,20-/m0/s1.
What are the key properties of (E,3R)-14-methylnonadec-4-en-1-yn-3-ol?
(E,3R)-14-methylnonadec-4-en-1-yn-3-ol has a molecular weight of 292.51 g/mol, XLogP of 5.87, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R)-14-methylnonadec-4-en-1-yn-3-ol is sourced from PubChem (CID 171118588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).