(1S,3R,4E,8E,12S,13E)-4,8,12-trimethyl-1-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol

C20H34O2 — CID 66852026

IUPAC(1S,3R,4E,8E,12S,13E)-4,8,12-trimethyl-1-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol
SMILESC/C1=C/CC/C(C)=C/CC[C@H](C)/C=C/[C@@](O)(C(C)C)C[C@H]1O
InChIInChI=1S/C20H34O2/c1-15(2)20(22)13-12-17(4)9-6-8-16(3)10-7-11-18(5)19(21)14-20/h8,11-13,15,17,19,21-22H,6-7,9-10,14H2,1-5H3/b13-12+,16-8+,18-11-/t17-,19+,20-/m0/s1
InChIKeyZXLGWTDXLNZEIO-OGUCEFPMSA-N
MW306.49 g/mol
LogP4.78
Rot. Bonds1

About (1S,3R,4E,8E,12S,13E)-4,8,12-trimethyl-1-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol

(1S,3R,4E,8E,12S,13E)-4,8,12-trimethyl-1-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol (PubChem CID 66852026) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (1S,3R,4E,8E,12S,13E)-4,8,12-trimethyl-1-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol.

Molecular Properties

Compound Name(1S,3R,4E,8E,12S,13E)-4,8,12-trimethyl-1-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol
PubChem CID66852026
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(1S,3R,4E,8E,12S,13E)-4,8,12-trimethyl-1-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol
SMILESC/C1=C/CC/C(C)=C/CC[C@H](C)/C=C/[C@@](O)(C(C)C)C[C@H]1O
InChIInChI=1S/C20H34O2/c1-15(2)20(22)13-12-17(4)9-6-8-16(3)10-7-11-18(5)19(21)14-20/h8,11-13,15,17,19,21-22H,6-7,9-10,14H2,1-5H3/b13-12+,16-8+,18-11-/t17-,19+,20-/m0/s1
InChIKeyZXLGWTDXLNZEIO-OGUCEFPMSA-N
XLogP4.78
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 ≤ 54.78
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,3R,4E,8E,12S,13E)-4,8,12-trimethyl-1-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol?
The IUPAC name of (1S,3R,4E,8E,12S,13E)-4,8,12-trimethyl-1-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol (CID 66852026) is (1S,3R,4E,8E,12S,13E)-4,8,12-trimethyl-1-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol.
What is the SMILES notation for (1S,3R,4E,8E,12S,13E)-4,8,12-trimethyl-1-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol?
The canonical SMILES for (1S,3R,4E,8E,12S,13E)-4,8,12-trimethyl-1-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol is C/C1=C/CC/C(C)=C/CC[C@H](C)/C=C/[C@@](O)(C(C)C)C[C@H]1O.
What is the InChIKey of (1S,3R,4E,8E,12S,13E)-4,8,12-trimethyl-1-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol?
The InChIKey is ZXLGWTDXLNZEIO-OGUCEFPMSA-N. The full InChI is InChI=1S/C20H34O2/c1-15(2)20(22)13-12-17(4)9-6-8-16(3)10-7-11-18(5)19(21)14-20/h8,11-13,15,17,19,21-22H,6-7,9-10,14H2,1-5H3/b13-12+,16-8+,18-11-/t17-,19+,20-/m0/s1.
What are the key properties of (1S,3R,4E,8E,12S,13E)-4,8,12-trimethyl-1-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol?
(1S,3R,4E,8E,12S,13E)-4,8,12-trimethyl-1-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol has a molecular weight of 306.49 g/mol, XLogP of 4.78, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4E,8E,12S,13E)-4,8,12-trimethyl-1-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol is sourced from PubChem (CID 66852026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).