butyl 6-[2-(2-methylbutanoyloxy)ethylcarbamoyloxy]hexanoate

C18H33NO6 — CID 59445745

IUPACbutyl 6-[2-(2-methylbutanoyloxy)ethylcarbamoyloxy]hexanoate
SMILESCCCCOC(=O)CCCCCOC(=O)NCCOC(=O)C(C)CC
InChIInChI=1S/C18H33NO6/c1-4-6-12-23-16(20)10-8-7-9-13-25-18(22)19-11-14-24-17(21)15(3)5-2/h15H,4-14H2,1-3H3,(H,19,22)
InChIKeyMEARPENFRJQFNR-UHFFFAOYSA-N
MW359.46 g/mol
LogP3.21
Rot. Bonds14

About butyl 6-[2-(2-methylbutanoyloxy)ethylcarbamoyloxy]hexanoate

butyl 6-[2-(2-methylbutanoyloxy)ethylcarbamoyloxy]hexanoate (PubChem CID 59445745) has the molecular formula C18H33NO6 and a molecular weight of 359.46 g/mol. Its IUPAC name is butyl 6-[2-(2-methylbutanoyloxy)ethylcarbamoyloxy]hexanoate.

Molecular Properties

Compound Namebutyl 6-[2-(2-methylbutanoyloxy)ethylcarbamoyloxy]hexanoate
PubChem CID59445745
Molecular FormulaC18H33NO6
Molecular Weight359.46 g/mol
Exact Mass359.23
IUPAC Namebutyl 6-[2-(2-methylbutanoyloxy)ethylcarbamoyloxy]hexanoate
SMILESCCCCOC(=O)CCCCCOC(=O)NCCOC(=O)C(C)CC
InChIInChI=1S/C18H33NO6/c1-4-6-12-23-16(20)10-8-7-9-13-25-18(22)19-11-14-24-17(21)15(3)5-2/h15H,4-14H2,1-3H3,(H,19,22)
InChIKeyMEARPENFRJQFNR-UHFFFAOYSA-N
XLogP3.21
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(hexoxycarbonylamino)ethyl 2-methylpentanoate
CID 145312831
butyl 6-(propoxycarbonylamino)hexanoate
CID 91709696
2-methylpropyl 6-(butoxycarbonylamino)hexanoate
CID 91734843
undecyl 6-(2-methylpropoxycarbonylamino)hexanoate
CID 91740915
dibutyl 2-methyldodecanedioate
CID 87116818
dioctyl 2-methylnonadecanedioate
CID 87117577
diheptyl 2-methyltridecanedioate
CID 87116309
undecyl 4-(2-methylpropoxycarbonylamino)butanoate
CID 91718537
pentyl 6-(methoxycarbonylamino)hexanoate
CID 91699204
decyl 6-(methoxycarbonylamino)hexanoate
CID 91726021
1-O-butyl 7-O-nonyl heptanedioate
CID 91732654
1-O-butyl 6-O-decyl hexanedioate
CID 3018277

Frequently Asked Questions

What is the IUPAC name of butyl 6-[2-(2-methylbutanoyloxy)ethylcarbamoyloxy]hexanoate?
The IUPAC name of butyl 6-[2-(2-methylbutanoyloxy)ethylcarbamoyloxy]hexanoate (CID 59445745) is butyl 6-[2-(2-methylbutanoyloxy)ethylcarbamoyloxy]hexanoate.
What is the SMILES notation for butyl 6-[2-(2-methylbutanoyloxy)ethylcarbamoyloxy]hexanoate?
The canonical SMILES for butyl 6-[2-(2-methylbutanoyloxy)ethylcarbamoyloxy]hexanoate is CCCCOC(=O)CCCCCOC(=O)NCCOC(=O)C(C)CC.
What is the InChIKey of butyl 6-[2-(2-methylbutanoyloxy)ethylcarbamoyloxy]hexanoate?
The InChIKey is MEARPENFRJQFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO6/c1-4-6-12-23-16(20)10-8-7-9-13-25-18(22)19-11-14-24-17(21)15(3)5-2/h15H,4-14H2,1-3H3,(H,19,22).
What are the key properties of butyl 6-[2-(2-methylbutanoyloxy)ethylcarbamoyloxy]hexanoate?
butyl 6-[2-(2-methylbutanoyloxy)ethylcarbamoyloxy]hexanoate has a molecular weight of 359.46 g/mol, XLogP of 3.21, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-[2-(2-methylbutanoyloxy)ethylcarbamoyloxy]hexanoate is sourced from PubChem (CID 59445745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).