5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol

C20H34O3 — CID 75028833

IUPAC5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol
SMILESCC1=CCCC(CO)=CC(O)CC(C)(O)C=CC(C(C)C)CC1
InChIInChI=1S/C20H34O3/c1-15(2)18-9-8-16(3)6-5-7-17(14-21)12-19(22)13-20(4,23)11-10-18/h6,10-12,15,18-19,21-23H,5,7-9,13-14H2,1-4H3
InChIKeyUINPBQUOIXYDBI-UHFFFAOYSA-N
MW322.49 g/mol
LogP3.76
Rot. Bonds2

About 5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol

5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol (PubChem CID 75028833) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is 5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol.

Molecular Properties

Compound Name5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol
PubChem CID75028833
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol
SMILESCC1=CCCC(CO)=CC(O)CC(C)(O)C=CC(C(C)C)CC1
InChIInChI=1S/C20H34O3/c1-15(2)18-9-8-16(3)6-5-7-17(14-21)12-19(22)13-20(4,23)11-10-18/h6,10-12,15,18-19,21-23H,5,7-9,13-14H2,1-4H3
InChIKeyUINPBQUOIXYDBI-UHFFFAOYSA-N
XLogP3.76
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol?
The IUPAC name of 5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol (CID 75028833) is 5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol.
What is the SMILES notation for 5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol?
The canonical SMILES for 5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol is CC1=CCCC(CO)=CC(O)CC(C)(O)C=CC(C(C)C)CC1.
What is the InChIKey of 5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol?
The InChIKey is UINPBQUOIXYDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O3/c1-15(2)18-9-8-16(3)6-5-7-17(14-21)12-19(22)13-20(4,23)11-10-18/h6,10-12,15,18-19,21-23H,5,7-9,13-14H2,1-4H3.
What are the key properties of 5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol?
5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol has a molecular weight of 322.49 g/mol, XLogP of 3.76, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol is sourced from PubChem (CID 75028833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).