10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl 2-aminohexanoate

C25H41NO6 — CID 10433976

IUPAC10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl 2-aminohexanoate
SMILESCCCCC(N)C(=O)OCCCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C25H41NO6/c1-5-6-16-20(26)25(29)32-17-14-12-10-8-7-9-11-13-15-19-18(2)21(27)23(30-3)24(31-4)22(19)28/h20H,5-17,26H2,1-4H3
InChIKeyXJYZJGDAHXWGIB-UHFFFAOYSA-N
MW451.60 g/mol
LogP4.53
Rot. Bonds17

About 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl 2-aminohexanoate

10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl 2-aminohexanoate (PubChem CID 10433976) has the molecular formula C25H41NO6 and a molecular weight of 451.60 g/mol. Its IUPAC name is 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl 2-aminohexanoate.

Molecular Properties

Compound Name10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl 2-aminohexanoate
PubChem CID10433976
Molecular FormulaC25H41NO6
Molecular Weight451.60 g/mol
Exact Mass451.29
IUPAC Name10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl 2-aminohexanoate
SMILESCCCCC(N)C(=O)OCCCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C25H41NO6/c1-5-6-16-20(26)25(29)32-17-14-12-10-8-7-9-11-13-15-19-18(2)21(27)23(30-3)24(31-4)22(19)28/h20H,5-17,26H2,1-4H3
InChIKeyXJYZJGDAHXWGIB-UHFFFAOYSA-N
XLogP4.53
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.60
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl 2-aminohexanoate?
The IUPAC name of 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl 2-aminohexanoate (CID 10433976) is 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl 2-aminohexanoate.
What is the SMILES notation for 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl 2-aminohexanoate?
The canonical SMILES for 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl 2-aminohexanoate is CCCCC(N)C(=O)OCCCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O.
What is the InChIKey of 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl 2-aminohexanoate?
The InChIKey is XJYZJGDAHXWGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO6/c1-5-6-16-20(26)25(29)32-17-14-12-10-8-7-9-11-13-15-19-18(2)21(27)23(30-3)24(31-4)22(19)28/h20H,5-17,26H2,1-4H3.
What are the key properties of 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl 2-aminohexanoate?
10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl 2-aminohexanoate has a molecular weight of 451.60 g/mol, XLogP of 4.53, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl 2-aminohexanoate is sourced from PubChem (CID 10433976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).