methoxymethyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate

C24H34O3S — CID 25187975

IUPACmethoxymethyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate
SMILESCOCOC(=O)c1ccccc1SC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C24H34O3S/c1-19(2)10-8-11-20(3)12-9-13-21(4)16-17-28-23-15-7-6-14-22(23)24(25)27-18-26-5/h6-7,10,12,14-16H,8-9,11,13,17-18H2,1-5H3/b20-12+,21-16+
InChIKeyWPYKJACQQNTKNZ-FJNYLYSMSA-N
MW402.60 g/mol
LogP6.96
Rot. Bonds12

About methoxymethyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate

methoxymethyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate (PubChem CID 25187975) has the molecular formula C24H34O3S and a molecular weight of 402.60 g/mol. Its IUPAC name is methoxymethyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate.

Molecular Properties

Compound Namemethoxymethyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate
PubChem CID25187975
Molecular FormulaC24H34O3S
Molecular Weight402.60 g/mol
Exact Mass402.22
IUPAC Namemethoxymethyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate
SMILESCOCOC(=O)c1ccccc1SC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C24H34O3S/c1-19(2)10-8-11-20(3)12-9-13-21(4)16-17-28-23-15-7-6-14-22(23)24(25)27-18-26-5/h6-7,10,12,14-16H,8-9,11,13,17-18H2,1-5H3/b20-12+,21-16+
InChIKeyWPYKJACQQNTKNZ-FJNYLYSMSA-N
XLogP6.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.60
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methoxymethyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate with MolForge

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Launch Full Analysis

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Frequently Asked Questions

What is the IUPAC name of methoxymethyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate?
The IUPAC name of methoxymethyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate (CID 25187975) is methoxymethyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate.
What is the SMILES notation for methoxymethyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate?
The canonical SMILES for methoxymethyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate is COCOC(=O)c1ccccc1SC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of methoxymethyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate?
The InChIKey is WPYKJACQQNTKNZ-FJNYLYSMSA-N. The full InChI is InChI=1S/C24H34O3S/c1-19(2)10-8-11-20(3)12-9-13-21(4)16-17-28-23-15-7-6-14-22(23)24(25)27-18-26-5/h6-7,10,12,14-16H,8-9,11,13,17-18H2,1-5H3/b20-12+,21-16+.
What are the key properties of methoxymethyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate?
methoxymethyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate has a molecular weight of 402.60 g/mol, XLogP of 6.96, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methoxymethyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate is sourced from PubChem (CID 25187975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).