1-[4-(5,10-dimethyl-5-propyltridecanoyl)piperazin-1-yl]-7-methyl-2-(3-methylhexyl)decan-1-one

C40H78N2O2 — CID 18339613

IUPAC1-[4-(5,10-dimethyl-5-propyltridecanoyl)piperazin-1-yl]-7-methyl-2-(3-methylhexyl)decan-1-one
SMILESCCCC(C)CCCCC(CCC(C)CCC)C(=O)N1CCN(C(=O)CCCC(C)(CCC)CCCCC(C)CCC)CC1
InChIInChI=1S/C40H78N2O2/c1-9-18-34(5)21-13-14-23-37(26-25-36(7)20-11-3)39(44)42-32-30-41(31-33-42)38(43)24-17-29-40(8,27-12-4)28-16-15-22-35(6)19-10-2/h34-37H,9-33H2,1-8H3
InChIKeyRKSBGODAHGYXPC-UHFFFAOYSA-N
MW619.08 g/mol
LogP11.46
Rot. Bonds26

About 1-[4-(5,10-dimethyl-5-propyltridecanoyl)piperazin-1-yl]-7-methyl-2-(3-methylhexyl)decan-1-one

1-[4-(5,10-dimethyl-5-propyltridecanoyl)piperazin-1-yl]-7-methyl-2-(3-methylhexyl)decan-1-one (PubChem CID 18339613) has the molecular formula C40H78N2O2 and a molecular weight of 619.08 g/mol. Its IUPAC name is 1-[4-(5,10-dimethyl-5-propyltridecanoyl)piperazin-1-yl]-7-methyl-2-(3-methylhexyl)decan-1-one.

Molecular Properties

Compound Name1-[4-(5,10-dimethyl-5-propyltridecanoyl)piperazin-1-yl]-7-methyl-2-(3-methylhexyl)decan-1-one
PubChem CID18339613
Molecular FormulaC40H78N2O2
Molecular Weight619.08 g/mol
Exact Mass618.61
IUPAC Name1-[4-(5,10-dimethyl-5-propyltridecanoyl)piperazin-1-yl]-7-methyl-2-(3-methylhexyl)decan-1-one
SMILESCCCC(C)CCCCC(CCC(C)CCC)C(=O)N1CCN(C(=O)CCCC(C)(CCC)CCCCC(C)CCC)CC1
InChIInChI=1S/C40H78N2O2/c1-9-18-34(5)21-13-14-23-37(26-25-36(7)20-11-3)39(44)42-32-30-41(31-33-42)38(43)24-17-29-40(8,27-12-4)28-16-15-22-35(6)19-10-2/h34-37H,9-33H2,1-8H3
InChIKeyRKSBGODAHGYXPC-UHFFFAOYSA-N
XLogP11.46
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.08
LogP ≤ 511.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5,10-dimethyl-5-propyltridecanoyl)piperazin-1-yl]-7-methyl-2-(3-methylhexyl)decan-1-one?
The IUPAC name of 1-[4-(5,10-dimethyl-5-propyltridecanoyl)piperazin-1-yl]-7-methyl-2-(3-methylhexyl)decan-1-one (CID 18339613) is 1-[4-(5,10-dimethyl-5-propyltridecanoyl)piperazin-1-yl]-7-methyl-2-(3-methylhexyl)decan-1-one.
What is the SMILES notation for 1-[4-(5,10-dimethyl-5-propyltridecanoyl)piperazin-1-yl]-7-methyl-2-(3-methylhexyl)decan-1-one?
The canonical SMILES for 1-[4-(5,10-dimethyl-5-propyltridecanoyl)piperazin-1-yl]-7-methyl-2-(3-methylhexyl)decan-1-one is CCCC(C)CCCCC(CCC(C)CCC)C(=O)N1CCN(C(=O)CCCC(C)(CCC)CCCCC(C)CCC)CC1.
What is the InChIKey of 1-[4-(5,10-dimethyl-5-propyltridecanoyl)piperazin-1-yl]-7-methyl-2-(3-methylhexyl)decan-1-one?
The InChIKey is RKSBGODAHGYXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78N2O2/c1-9-18-34(5)21-13-14-23-37(26-25-36(7)20-11-3)39(44)42-32-30-41(31-33-42)38(43)24-17-29-40(8,27-12-4)28-16-15-22-35(6)19-10-2/h34-37H,9-33H2,1-8H3.
What are the key properties of 1-[4-(5,10-dimethyl-5-propyltridecanoyl)piperazin-1-yl]-7-methyl-2-(3-methylhexyl)decan-1-one?
1-[4-(5,10-dimethyl-5-propyltridecanoyl)piperazin-1-yl]-7-methyl-2-(3-methylhexyl)decan-1-one has a molecular weight of 619.08 g/mol, XLogP of 11.46, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5,10-dimethyl-5-propyltridecanoyl)piperazin-1-yl]-7-methyl-2-(3-methylhexyl)decan-1-one is sourced from PubChem (CID 18339613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).