hexatriacontan-18-yl 4-(2-methoxyethoxy)butanoate;methane

C44H90O4 — CID 159675175

IUPAChexatriacontan-18-yl 4-(2-methoxyethoxy)butanoate;methane
SMILESC.CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)OC(=O)CCCOCCOC
InChIInChI=1S/C43H86O4.CH4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-42(47-43(44)38-35-39-46-41-40-45-3)36-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h42H,4-41H2,1-3H3;1H4
InChIKeyMUMVZIDZCGCMDQ-UHFFFAOYSA-N
MW683.20 g/mol
LogP14.89
Rot. Bonds41

About hexatriacontan-18-yl 4-(2-methoxyethoxy)butanoate;methane

hexatriacontan-18-yl 4-(2-methoxyethoxy)butanoate;methane (PubChem CID 159675175) has the molecular formula C44H90O4 and a molecular weight of 683.20 g/mol. Its IUPAC name is hexatriacontan-18-yl 4-(2-methoxyethoxy)butanoate;methane.

Molecular Properties

Compound Namehexatriacontan-18-yl 4-(2-methoxyethoxy)butanoate;methane
PubChem CID159675175
Molecular FormulaC44H90O4
Molecular Weight683.20 g/mol
Exact Mass682.68
IUPAC Namehexatriacontan-18-yl 4-(2-methoxyethoxy)butanoate;methane
SMILESC.CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)OC(=O)CCCOCCOC
InChIInChI=1S/C43H86O4.CH4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-42(47-43(44)38-35-39-46-41-40-45-3)36-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h42H,4-41H2,1-3H3;1H4
InChIKeyMUMVZIDZCGCMDQ-UHFFFAOYSA-N
XLogP14.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds41
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.20
LogP ≤ 514.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

undecan-6-yl octadecanoate
CID 164901581
icosan-10-yl decanoate
CID 152733830
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267
heptadecan-9-yl hexanoate
CID 163299458
1-(2-methoxyethoxy)decan-4-yl hydrogen carbonate
CID 87841165
undecan-5-yl hexanoate
CID 89466850
dodecan-5-yl nonanoate
CID 86190865
5-O-(1-methoxydecan-4-yl) 1-O-undecyl pentanedioate
CID 91708643
1-O-butyl 7-O-(1-methoxydecan-4-yl) heptanedioate
CID 91732664
5-O-(1-methoxydecan-4-yl) 1-O-nonyl pentanedioate
CID 91708551
methyl 13-hexadecanoyloxyoctadecanoate
CID 175533930

Frequently Asked Questions

What is the IUPAC name of hexatriacontan-18-yl 4-(2-methoxyethoxy)butanoate;methane?
The IUPAC name of hexatriacontan-18-yl 4-(2-methoxyethoxy)butanoate;methane (CID 159675175) is hexatriacontan-18-yl 4-(2-methoxyethoxy)butanoate;methane.
What is the SMILES notation for hexatriacontan-18-yl 4-(2-methoxyethoxy)butanoate;methane?
The canonical SMILES for hexatriacontan-18-yl 4-(2-methoxyethoxy)butanoate;methane is C.CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)OC(=O)CCCOCCOC.
What is the InChIKey of hexatriacontan-18-yl 4-(2-methoxyethoxy)butanoate;methane?
The InChIKey is MUMVZIDZCGCMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H86O4.CH4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-42(47-43(44)38-35-39-46-41-40-45-3)36-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h42H,4-41H2,1-3H3;1H4.
What are the key properties of hexatriacontan-18-yl 4-(2-methoxyethoxy)butanoate;methane?
hexatriacontan-18-yl 4-(2-methoxyethoxy)butanoate;methane has a molecular weight of 683.20 g/mol, XLogP of 14.89, 41 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexatriacontan-18-yl 4-(2-methoxyethoxy)butanoate;methane is sourced from PubChem (CID 159675175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).