(1S,2E,6E,10E)-14-(2-hydroxypropan-2-yl)-3,7,11-trimethylcyclotetradeca-2,6,10-trien-1-ol

C20H34O2 — CID 44575323

IUPAC(1S,2E,6E,10E)-14-(2-hydroxypropan-2-yl)-3,7,11-trimethylcyclotetradeca-2,6,10-trien-1-ol
SMILESC/C1=C\CC/C(C)=C/[C@H](O)C(C(C)(C)O)CC/C(C)=C/CC1
InChIInChI=1S/C20H34O2/c1-15-8-6-10-16(2)12-13-18(20(4,5)22)19(21)14-17(3)11-7-9-15/h9-10,14,18-19,21-22H,6-8,11-13H2,1-5H3/b15-9+,16-10+,17-14+/t18?,19-/m0/s1
InChIKeyBTNVLHKMJCRURY-ZPBFUFKJSA-N
MW306.49 g/mol
LogP4.93
Rot. Bonds1

About (1S,2E,6E,10E)-14-(2-hydroxypropan-2-yl)-3,7,11-trimethylcyclotetradeca-2,6,10-trien-1-ol

(1S,2E,6E,10E)-14-(2-hydroxypropan-2-yl)-3,7,11-trimethylcyclotetradeca-2,6,10-trien-1-ol (PubChem CID 44575323) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (1S,2E,6E,10E)-14-(2-hydroxypropan-2-yl)-3,7,11-trimethylcyclotetradeca-2,6,10-trien-1-ol.

Molecular Properties

Compound Name(1S,2E,6E,10E)-14-(2-hydroxypropan-2-yl)-3,7,11-trimethylcyclotetradeca-2,6,10-trien-1-ol
PubChem CID44575323
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(1S,2E,6E,10E)-14-(2-hydroxypropan-2-yl)-3,7,11-trimethylcyclotetradeca-2,6,10-trien-1-ol
SMILESC/C1=C\CC/C(C)=C/[C@H](O)C(C(C)(C)O)CC/C(C)=C/CC1
InChIInChI=1S/C20H34O2/c1-15-8-6-10-16(2)12-13-18(20(4,5)22)19(21)14-17(3)11-7-9-15/h9-10,14,18-19,21-22H,6-8,11-13H2,1-5H3/b15-9+,16-10+,17-14+/t18?,19-/m0/s1
InChIKeyBTNVLHKMJCRURY-ZPBFUFKJSA-N
XLogP4.93
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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,2E,6E,10E)-14-(2-hydroxypropan-2-yl)-3,7,11-trimethylcyclotetradeca-2,6,10-trien-1-ol?
The IUPAC name of (1S,2E,6E,10E)-14-(2-hydroxypropan-2-yl)-3,7,11-trimethylcyclotetradeca-2,6,10-trien-1-ol (CID 44575323) is (1S,2E,6E,10E)-14-(2-hydroxypropan-2-yl)-3,7,11-trimethylcyclotetradeca-2,6,10-trien-1-ol.
What is the SMILES notation for (1S,2E,6E,10E)-14-(2-hydroxypropan-2-yl)-3,7,11-trimethylcyclotetradeca-2,6,10-trien-1-ol?
The canonical SMILES for (1S,2E,6E,10E)-14-(2-hydroxypropan-2-yl)-3,7,11-trimethylcyclotetradeca-2,6,10-trien-1-ol is C/C1=C\CC/C(C)=C/[C@H](O)C(C(C)(C)O)CC/C(C)=C/CC1.
What is the InChIKey of (1S,2E,6E,10E)-14-(2-hydroxypropan-2-yl)-3,7,11-trimethylcyclotetradeca-2,6,10-trien-1-ol?
The InChIKey is BTNVLHKMJCRURY-ZPBFUFKJSA-N. The full InChI is InChI=1S/C20H34O2/c1-15-8-6-10-16(2)12-13-18(20(4,5)22)19(21)14-17(3)11-7-9-15/h9-10,14,18-19,21-22H,6-8,11-13H2,1-5H3/b15-9+,16-10+,17-14+/t18?,19-/m0/s1.
What are the key properties of (1S,2E,6E,10E)-14-(2-hydroxypropan-2-yl)-3,7,11-trimethylcyclotetradeca-2,6,10-trien-1-ol?
(1S,2E,6E,10E)-14-(2-hydroxypropan-2-yl)-3,7,11-trimethylcyclotetradeca-2,6,10-trien-1-ol has a molecular weight of 306.49 g/mol, XLogP of 4.93, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,6E,10E)-14-(2-hydroxypropan-2-yl)-3,7,11-trimethylcyclotetradeca-2,6,10-trien-1-ol is sourced from PubChem (CID 44575323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).