1,2-bis(13,13,13-trimethoxy-3-methyltridecan-3-yl)benzene

C40H74O6 — CID 150108305

IUPAC1,2-bis(13,13,13-trimethoxy-3-methyltridecan-3-yl)benzene
SMILESCCC(C)(CCCCCCCCCC(OC)(OC)OC)c1ccccc1C(C)(CC)CCCCCCCCCC(OC)(OC)OC
InChIInChI=1S/C40H74O6/c1-11-37(3,31-25-19-15-13-17-21-27-33-39(41-5,42-6)43-7)35-29-23-24-30-36(35)38(4,12-2)32-26-20-16-14-18-22-28-34-40(44-8,45-9)46-10/h23-24,29-30H,11-22,25-28,31-34H2,1-10H3
InChIKeyDWSFBSDSHWSCNH-UHFFFAOYSA-N
MW651.03 g/mol
LogP11.23
Rot. Bonds30

About 1,2-bis(13,13,13-trimethoxy-3-methyltridecan-3-yl)benzene

1,2-bis(13,13,13-trimethoxy-3-methyltridecan-3-yl)benzene (PubChem CID 150108305) has the molecular formula C40H74O6 and a molecular weight of 651.03 g/mol. Its IUPAC name is 1,2-bis(13,13,13-trimethoxy-3-methyltridecan-3-yl)benzene.

Molecular Properties

Compound Name1,2-bis(13,13,13-trimethoxy-3-methyltridecan-3-yl)benzene
PubChem CID150108305
Molecular FormulaC40H74O6
Molecular Weight651.03 g/mol
Exact Mass650.55
IUPAC Name1,2-bis(13,13,13-trimethoxy-3-methyltridecan-3-yl)benzene
SMILESCCC(C)(CCCCCCCCCC(OC)(OC)OC)c1ccccc1C(C)(CC)CCCCCCCCCC(OC)(OC)OC
InChIInChI=1S/C40H74O6/c1-11-37(3,31-25-19-15-13-17-21-27-33-39(41-5,42-6)43-7)35-29-23-24-30-36(35)38(4,12-2)32-26-20-16-14-18-22-28-34-40(44-8,45-9)46-10/h23-24,29-30H,11-22,25-28,31-34H2,1-10H3
InChIKeyDWSFBSDSHWSCNH-UHFFFAOYSA-N
XLogP11.23
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.03
LogP ≤ 511.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(13,13,13-trimethoxy-3-methyltridecan-3-yl)benzene?
The IUPAC name of 1,2-bis(13,13,13-trimethoxy-3-methyltridecan-3-yl)benzene (CID 150108305) is 1,2-bis(13,13,13-trimethoxy-3-methyltridecan-3-yl)benzene.
What is the SMILES notation for 1,2-bis(13,13,13-trimethoxy-3-methyltridecan-3-yl)benzene?
The canonical SMILES for 1,2-bis(13,13,13-trimethoxy-3-methyltridecan-3-yl)benzene is CCC(C)(CCCCCCCCCC(OC)(OC)OC)c1ccccc1C(C)(CC)CCCCCCCCCC(OC)(OC)OC.
What is the InChIKey of 1,2-bis(13,13,13-trimethoxy-3-methyltridecan-3-yl)benzene?
The InChIKey is DWSFBSDSHWSCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H74O6/c1-11-37(3,31-25-19-15-13-17-21-27-33-39(41-5,42-6)43-7)35-29-23-24-30-36(35)38(4,12-2)32-26-20-16-14-18-22-28-34-40(44-8,45-9)46-10/h23-24,29-30H,11-22,25-28,31-34H2,1-10H3.
What are the key properties of 1,2-bis(13,13,13-trimethoxy-3-methyltridecan-3-yl)benzene?
1,2-bis(13,13,13-trimethoxy-3-methyltridecan-3-yl)benzene has a molecular weight of 651.03 g/mol, XLogP of 11.23, 30 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(13,13,13-trimethoxy-3-methyltridecan-3-yl)benzene is sourced from PubChem (CID 150108305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).