(1S,4E,8E,12E)-2,2,5,9,13-pentamethylcyclopentadeca-4,8,12-trien-1-ol

C20H34O — CID 86289955

IUPAC(1S,4E,8E,12E)-2,2,5,9,13-pentamethylcyclopentadeca-4,8,12-trien-1-ol
SMILESC/C1=C\CC/C(C)=C/CC(C)(C)[C@@H](O)CC/C(C)=C/CC1
InChIInChI=1S/C20H34O/c1-16-8-6-10-17(2)12-13-19(21)20(4,5)15-14-18(3)11-7-9-16/h9-10,14,19,21H,6-8,11-13,15H2,1-5H3/b16-9+,17-10+,18-14+/t19-/m0/s1
InChIKeyBAHYVRQOLFYWAA-CRVSJLGISA-N
MW290.49 g/mol
LogP5.96
Rot. Bonds

About (1S,4E,8E,12E)-2,2,5,9,13-pentamethylcyclopentadeca-4,8,12-trien-1-ol

(1S,4E,8E,12E)-2,2,5,9,13-pentamethylcyclopentadeca-4,8,12-trien-1-ol (PubChem CID 86289955) has the molecular formula C20H34O and a molecular weight of 290.49 g/mol. Its IUPAC name is (1S,4E,8E,12E)-2,2,5,9,13-pentamethylcyclopentadeca-4,8,12-trien-1-ol.

Molecular Properties

Compound Name(1S,4E,8E,12E)-2,2,5,9,13-pentamethylcyclopentadeca-4,8,12-trien-1-ol
PubChem CID86289955
Molecular FormulaC20H34O
Molecular Weight290.49 g/mol
Exact Mass290.26
IUPAC Name(1S,4E,8E,12E)-2,2,5,9,13-pentamethylcyclopentadeca-4,8,12-trien-1-ol
SMILESC/C1=C\CC/C(C)=C/CC(C)(C)[C@@H](O)CC/C(C)=C/CC1
InChIInChI=1S/C20H34O/c1-16-8-6-10-17(2)12-13-19(21)20(4,5)15-14-18(3)11-7-9-16/h9-10,14,19,21H,6-8,11-13,15H2,1-5H3/b16-9+,17-10+,18-14+/t19-/m0/s1
InChIKeyBAHYVRQOLFYWAA-CRVSJLGISA-N
XLogP5.96
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.49
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (1S,4E,8E,12E)-2,2,5,9,13-pentamethylcyclopentadeca-4,8,12-trien-1-ol?
The IUPAC name of (1S,4E,8E,12E)-2,2,5,9,13-pentamethylcyclopentadeca-4,8,12-trien-1-ol (CID 86289955) is (1S,4E,8E,12E)-2,2,5,9,13-pentamethylcyclopentadeca-4,8,12-trien-1-ol.
What is the SMILES notation for (1S,4E,8E,12E)-2,2,5,9,13-pentamethylcyclopentadeca-4,8,12-trien-1-ol?
The canonical SMILES for (1S,4E,8E,12E)-2,2,5,9,13-pentamethylcyclopentadeca-4,8,12-trien-1-ol is C/C1=C\CC/C(C)=C/CC(C)(C)[C@@H](O)CC/C(C)=C/CC1.
What is the InChIKey of (1S,4E,8E,12E)-2,2,5,9,13-pentamethylcyclopentadeca-4,8,12-trien-1-ol?
The InChIKey is BAHYVRQOLFYWAA-CRVSJLGISA-N. The full InChI is InChI=1S/C20H34O/c1-16-8-6-10-17(2)12-13-19(21)20(4,5)15-14-18(3)11-7-9-16/h9-10,14,19,21H,6-8,11-13,15H2,1-5H3/b16-9+,17-10+,18-14+/t19-/m0/s1.
What are the key properties of (1S,4E,8E,12E)-2,2,5,9,13-pentamethylcyclopentadeca-4,8,12-trien-1-ol?
(1S,4E,8E,12E)-2,2,5,9,13-pentamethylcyclopentadeca-4,8,12-trien-1-ol has a molecular weight of 290.49 g/mol, XLogP of 5.96, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4E,8E,12E)-2,2,5,9,13-pentamethylcyclopentadeca-4,8,12-trien-1-ol is sourced from PubChem (CID 86289955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).