1-O-butyl 4-O-[3-(2-methoxyethyl)nonyl] butanedioate

C20H38O5 — CID 91702800

IUPAC1-O-butyl 4-O-[3-(2-methoxyethyl)nonyl] butanedioate
SMILESCCCCCCC(CCOC)CCOC(=O)CCC(=O)OCCCC
InChIInChI=1S/C20H38O5/c1-4-6-8-9-10-18(13-16-23-3)14-17-25-20(22)12-11-19(21)24-15-7-5-2/h18H,4-17H2,1-3H3
InChIKeyJZPVUYYPGFKCQQ-UHFFFAOYSA-N
MW358.52 g/mol
LogP4.67
Rot. Bonds17

About 1-O-butyl 4-O-[3-(2-methoxyethyl)nonyl] butanedioate

1-O-butyl 4-O-[3-(2-methoxyethyl)nonyl] butanedioate (PubChem CID 91702800) has the molecular formula C20H38O5 and a molecular weight of 358.52 g/mol. Its IUPAC name is 1-O-butyl 4-O-[3-(2-methoxyethyl)nonyl] butanedioate.

Molecular Properties

Compound Name1-O-butyl 4-O-[3-(2-methoxyethyl)nonyl] butanedioate
PubChem CID91702800
Molecular FormulaC20H38O5
Molecular Weight358.52 g/mol
Exact Mass358.27
IUPAC Name1-O-butyl 4-O-[3-(2-methoxyethyl)nonyl] butanedioate
SMILESCCCCCCC(CCOC)CCOC(=O)CCC(=O)OCCCC
InChIInChI=1S/C20H38O5/c1-4-6-8-9-10-18(13-16-23-3)14-17-25-20(22)12-11-19(21)24-15-7-5-2/h18H,4-17H2,1-3H3
InChIKeyJZPVUYYPGFKCQQ-UHFFFAOYSA-N
XLogP4.67
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-butyl 5-O-[3-(2-methoxyethyl)nonyl] pentanedioate
CID 91708796
1-O-hexyl 7-O-[3-(2-methoxyethyl)nonyl] heptanedioate
CID 91729098
1-O-heptyl 5-O-[3-(2-methoxyethyl)nonyl] pentanedioate
CID 91708805
3-pentyloctyl octadecanoate
CID 176884035
3-octyltridecyl hexanoate
CID 134363959
3-decyltridecyl octanoate
CID 177165156
1-O-dodecyl 4-O-(5-methoxy-3-methylpentyl) butanedioate
CID 91706763
bis(3-pentyloctyl) 6-oxohexadecanedioate
CID 168798921
4-O-(2-methoxyethyl) 1-O-tetradecyl butanedioate
CID 91694095
3-heptyldecyl 8-aminooctanoate
CID 169107618
1-O-heptyl 5-O-(5-methoxy-3-methylpentyl) pentanedioate
CID 91705595
6-(2-methoxyethyl)undecane;3-pentyloctyl 8-(8-oxooctylamino)octanoate
CID 168924757

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 4-O-[3-(2-methoxyethyl)nonyl] butanedioate?
The IUPAC name of 1-O-butyl 4-O-[3-(2-methoxyethyl)nonyl] butanedioate (CID 91702800) is 1-O-butyl 4-O-[3-(2-methoxyethyl)nonyl] butanedioate.
What is the SMILES notation for 1-O-butyl 4-O-[3-(2-methoxyethyl)nonyl] butanedioate?
The canonical SMILES for 1-O-butyl 4-O-[3-(2-methoxyethyl)nonyl] butanedioate is CCCCCCC(CCOC)CCOC(=O)CCC(=O)OCCCC.
What is the InChIKey of 1-O-butyl 4-O-[3-(2-methoxyethyl)nonyl] butanedioate?
The InChIKey is JZPVUYYPGFKCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O5/c1-4-6-8-9-10-18(13-16-23-3)14-17-25-20(22)12-11-19(21)24-15-7-5-2/h18H,4-17H2,1-3H3.
What are the key properties of 1-O-butyl 4-O-[3-(2-methoxyethyl)nonyl] butanedioate?
1-O-butyl 4-O-[3-(2-methoxyethyl)nonyl] butanedioate has a molecular weight of 358.52 g/mol, XLogP of 4.67, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 4-O-[3-(2-methoxyethyl)nonyl] butanedioate is sourced from PubChem (CID 91702800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).