(2E,6E,10E)-3,7,11-trimethyl-13-(2-propan-2-yl-1,3-dioxolan-2-yl)trideca-2,6,10-trien-1-ol

C22H38O3 — CID 11100220

IUPAC(2E,6E,10E)-3,7,11-trimethyl-13-(2-propan-2-yl-1,3-dioxolan-2-yl)trideca-2,6,10-trien-1-ol
SMILESC/C(=C\CO)CC/C=C(\C)CC/C=C(\C)CCC1(C(C)C)OCCO1
InChIInChI=1S/C22H38O3/c1-18(2)22(24-16-17-25-22)14-12-20(4)10-6-8-19(3)9-7-11-21(5)13-15-23/h9-10,13,18,23H,6-8,11-12,14-17H2,1-5H3/b19-9+,20-10+,21-13+
InChIKeyXOEARHCIMASUKD-IUNOABEHSA-N
MW350.54 g/mol
LogP5.56
Rot. Bonds11

About (2E,6E,10E)-3,7,11-trimethyl-13-(2-propan-2-yl-1,3-dioxolan-2-yl)trideca-2,6,10-trien-1-ol

(2E,6E,10E)-3,7,11-trimethyl-13-(2-propan-2-yl-1,3-dioxolan-2-yl)trideca-2,6,10-trien-1-ol (PubChem CID 11100220) has the molecular formula C22H38O3 and a molecular weight of 350.54 g/mol. Its IUPAC name is (2E,6E,10E)-3,7,11-trimethyl-13-(2-propan-2-yl-1,3-dioxolan-2-yl)trideca-2,6,10-trien-1-ol.

Molecular Properties

Compound Name(2E,6E,10E)-3,7,11-trimethyl-13-(2-propan-2-yl-1,3-dioxolan-2-yl)trideca-2,6,10-trien-1-ol
PubChem CID11100220
Molecular FormulaC22H38O3
Molecular Weight350.54 g/mol
Exact Mass350.28
IUPAC Name(2E,6E,10E)-3,7,11-trimethyl-13-(2-propan-2-yl-1,3-dioxolan-2-yl)trideca-2,6,10-trien-1-ol
SMILESC/C(=C\CO)CC/C=C(\C)CC/C=C(\C)CCC1(C(C)C)OCCO1
InChIInChI=1S/C22H38O3/c1-18(2)22(24-16-17-25-22)14-12-20(4)10-6-8-19(3)9-7-11-21(5)13-15-23/h9-10,13,18,23H,6-8,11-12,14-17H2,1-5H3/b19-9+,20-10+,21-13+
InChIKeyXOEARHCIMASUKD-IUNOABEHSA-N
XLogP5.56
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.54
LogP ≤ 55.56
H-Bond Donors ≤ 51
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 (2E,6E,10E)-3,7,11-trimethyl-13-(2-propan-2-yl-1,3-dioxolan-2-yl)trideca-2,6,10-trien-1-ol?
The IUPAC name of (2E,6E,10E)-3,7,11-trimethyl-13-(2-propan-2-yl-1,3-dioxolan-2-yl)trideca-2,6,10-trien-1-ol (CID 11100220) is (2E,6E,10E)-3,7,11-trimethyl-13-(2-propan-2-yl-1,3-dioxolan-2-yl)trideca-2,6,10-trien-1-ol.
What is the SMILES notation for (2E,6E,10E)-3,7,11-trimethyl-13-(2-propan-2-yl-1,3-dioxolan-2-yl)trideca-2,6,10-trien-1-ol?
The canonical SMILES for (2E,6E,10E)-3,7,11-trimethyl-13-(2-propan-2-yl-1,3-dioxolan-2-yl)trideca-2,6,10-trien-1-ol is C/C(=C\CO)CC/C=C(\C)CC/C=C(\C)CCC1(C(C)C)OCCO1.
What is the InChIKey of (2E,6E,10E)-3,7,11-trimethyl-13-(2-propan-2-yl-1,3-dioxolan-2-yl)trideca-2,6,10-trien-1-ol?
The InChIKey is XOEARHCIMASUKD-IUNOABEHSA-N. The full InChI is InChI=1S/C22H38O3/c1-18(2)22(24-16-17-25-22)14-12-20(4)10-6-8-19(3)9-7-11-21(5)13-15-23/h9-10,13,18,23H,6-8,11-12,14-17H2,1-5H3/b19-9+,20-10+,21-13+.
What are the key properties of (2E,6E,10E)-3,7,11-trimethyl-13-(2-propan-2-yl-1,3-dioxolan-2-yl)trideca-2,6,10-trien-1-ol?
(2E,6E,10E)-3,7,11-trimethyl-13-(2-propan-2-yl-1,3-dioxolan-2-yl)trideca-2,6,10-trien-1-ol has a molecular weight of 350.54 g/mol, XLogP of 5.56, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E,10E)-3,7,11-trimethyl-13-(2-propan-2-yl-1,3-dioxolan-2-yl)trideca-2,6,10-trien-1-ol is sourced from PubChem (CID 11100220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).