(6E,10E)-3-bromo-13-(1,3-dioxolan-2-yl)-2,6,10-trimethyltrideca-6,10-dien-2-ol

C19H33BrO3 — CID 10949141

IUPAC(6E,10E)-3-bromo-13-(1,3-dioxolan-2-yl)-2,6,10-trimethyltrideca-6,10-dien-2-ol
SMILESC/C(=C\CCC1OCCO1)CC/C=C(\C)CCC(Br)C(C)(C)O
InChIInChI=1S/C19H33BrO3/c1-15(9-6-10-18-22-13-14-23-18)7-5-8-16(2)11-12-17(20)19(3,4)21/h8-9,17-18,21H,5-7,10-14H2,1-4H3/b15-9+,16-8+
InChIKeyUHVDAICQZMBVLV-CBMFITSNSA-N
MW389.37 g/mol
LogP5.13
Rot. Bonds10

About (6E,10E)-3-bromo-13-(1,3-dioxolan-2-yl)-2,6,10-trimethyltrideca-6,10-dien-2-ol

(6E,10E)-3-bromo-13-(1,3-dioxolan-2-yl)-2,6,10-trimethyltrideca-6,10-dien-2-ol (PubChem CID 10949141) has the molecular formula C19H33BrO3 and a molecular weight of 389.37 g/mol. Its IUPAC name is (6E,10E)-3-bromo-13-(1,3-dioxolan-2-yl)-2,6,10-trimethyltrideca-6,10-dien-2-ol.

Molecular Properties

Compound Name(6E,10E)-3-bromo-13-(1,3-dioxolan-2-yl)-2,6,10-trimethyltrideca-6,10-dien-2-ol
PubChem CID10949141
Molecular FormulaC19H33BrO3
Molecular Weight389.37 g/mol
Exact Mass388.16
IUPAC Name(6E,10E)-3-bromo-13-(1,3-dioxolan-2-yl)-2,6,10-trimethyltrideca-6,10-dien-2-ol
SMILESC/C(=C\CCC1OCCO1)CC/C=C(\C)CCC(Br)C(C)(C)O
InChIInChI=1S/C19H33BrO3/c1-15(9-6-10-18-22-13-14-23-18)7-5-8-16(2)11-12-17(20)19(3,4)21/h8-9,17-18,21H,5-7,10-14H2,1-4H3/b15-9+,16-8+
InChIKeyUHVDAICQZMBVLV-CBMFITSNSA-N
XLogP5.13
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.37
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6E,10E)-3-bromo-13-(1,3-dioxolan-2-yl)-2,6,10-trimethyltrideca-6,10-dien-2-ol?
The IUPAC name of (6E,10E)-3-bromo-13-(1,3-dioxolan-2-yl)-2,6,10-trimethyltrideca-6,10-dien-2-ol (CID 10949141) is (6E,10E)-3-bromo-13-(1,3-dioxolan-2-yl)-2,6,10-trimethyltrideca-6,10-dien-2-ol.
What is the SMILES notation for (6E,10E)-3-bromo-13-(1,3-dioxolan-2-yl)-2,6,10-trimethyltrideca-6,10-dien-2-ol?
The canonical SMILES for (6E,10E)-3-bromo-13-(1,3-dioxolan-2-yl)-2,6,10-trimethyltrideca-6,10-dien-2-ol is C/C(=C\CCC1OCCO1)CC/C=C(\C)CCC(Br)C(C)(C)O.
What is the InChIKey of (6E,10E)-3-bromo-13-(1,3-dioxolan-2-yl)-2,6,10-trimethyltrideca-6,10-dien-2-ol?
The InChIKey is UHVDAICQZMBVLV-CBMFITSNSA-N. The full InChI is InChI=1S/C19H33BrO3/c1-15(9-6-10-18-22-13-14-23-18)7-5-8-16(2)11-12-17(20)19(3,4)21/h8-9,17-18,21H,5-7,10-14H2,1-4H3/b15-9+,16-8+.
What are the key properties of (6E,10E)-3-bromo-13-(1,3-dioxolan-2-yl)-2,6,10-trimethyltrideca-6,10-dien-2-ol?
(6E,10E)-3-bromo-13-(1,3-dioxolan-2-yl)-2,6,10-trimethyltrideca-6,10-dien-2-ol has a molecular weight of 389.37 g/mol, XLogP of 5.13, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,10E)-3-bromo-13-(1,3-dioxolan-2-yl)-2,6,10-trimethyltrideca-6,10-dien-2-ol is sourced from PubChem (CID 10949141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).