1-hydroxy-5,9,13-trimethyl-2-propan-2-ylcyclotetradeca-2,4,8,12-tetraene-1-carbonitrile

C21H31NO — CID 54189898

IUPAC1-hydroxy-5,9,13-trimethyl-2-propan-2-ylcyclotetradeca-2,4,8,12-tetraene-1-carbonitrile
SMILESCC1=CC=C(C(C)C)C(O)(C#N)CC(C)=CCCC(C)=CCC1
InChIInChI=1S/C21H31NO/c1-16(2)20-13-12-18(4)10-6-8-17(3)9-7-11-19(5)14-21(20,23)15-22/h8,11-13,16,23H,6-7,9-10,14H2,1-5H3
InChIKeyPHTSNPQUHHHRGT-UHFFFAOYSA-N
MW313.49 g/mol
LogP5.63
Rot. Bonds1

About 1-hydroxy-5,9,13-trimethyl-2-propan-2-ylcyclotetradeca-2,4,8,12-tetraene-1-carbonitrile

1-hydroxy-5,9,13-trimethyl-2-propan-2-ylcyclotetradeca-2,4,8,12-tetraene-1-carbonitrile (PubChem CID 54189898) has the molecular formula C21H31NO and a molecular weight of 313.49 g/mol. Its IUPAC name is 1-hydroxy-5,9,13-trimethyl-2-propan-2-ylcyclotetradeca-2,4,8,12-tetraene-1-carbonitrile.

Molecular Properties

Compound Name1-hydroxy-5,9,13-trimethyl-2-propan-2-ylcyclotetradeca-2,4,8,12-tetraene-1-carbonitrile
PubChem CID54189898
Molecular FormulaC21H31NO
Molecular Weight313.49 g/mol
Exact Mass313.24
IUPAC Name1-hydroxy-5,9,13-trimethyl-2-propan-2-ylcyclotetradeca-2,4,8,12-tetraene-1-carbonitrile
SMILESCC1=CC=C(C(C)C)C(O)(C#N)CC(C)=CCCC(C)=CCC1
InChIInChI=1S/C21H31NO/c1-16(2)20-13-12-18(4)10-6-8-17(3)9-7-11-19(5)14-21(20,23)15-22/h8,11-13,16,23H,6-7,9-10,14H2,1-5H3
InChIKeyPHTSNPQUHHHRGT-UHFFFAOYSA-N
XLogP5.63
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.49
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-5,9,13-trimethyl-2-propan-2-ylcyclotetradeca-2,4,8,12-tetraene-1-carbonitrile?
The IUPAC name of 1-hydroxy-5,9,13-trimethyl-2-propan-2-ylcyclotetradeca-2,4,8,12-tetraene-1-carbonitrile (CID 54189898) is 1-hydroxy-5,9,13-trimethyl-2-propan-2-ylcyclotetradeca-2,4,8,12-tetraene-1-carbonitrile.
What is the SMILES notation for 1-hydroxy-5,9,13-trimethyl-2-propan-2-ylcyclotetradeca-2,4,8,12-tetraene-1-carbonitrile?
The canonical SMILES for 1-hydroxy-5,9,13-trimethyl-2-propan-2-ylcyclotetradeca-2,4,8,12-tetraene-1-carbonitrile is CC1=CC=C(C(C)C)C(O)(C#N)CC(C)=CCCC(C)=CCC1.
What is the InChIKey of 1-hydroxy-5,9,13-trimethyl-2-propan-2-ylcyclotetradeca-2,4,8,12-tetraene-1-carbonitrile?
The InChIKey is PHTSNPQUHHHRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO/c1-16(2)20-13-12-18(4)10-6-8-17(3)9-7-11-19(5)14-21(20,23)15-22/h8,11-13,16,23H,6-7,9-10,14H2,1-5H3.
What are the key properties of 1-hydroxy-5,9,13-trimethyl-2-propan-2-ylcyclotetradeca-2,4,8,12-tetraene-1-carbonitrile?
1-hydroxy-5,9,13-trimethyl-2-propan-2-ylcyclotetradeca-2,4,8,12-tetraene-1-carbonitrile has a molecular weight of 313.49 g/mol, XLogP of 5.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-5,9,13-trimethyl-2-propan-2-ylcyclotetradeca-2,4,8,12-tetraene-1-carbonitrile is sourced from PubChem (CID 54189898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).