1-O-dodecyl 4-O-(5-methoxy-3-methylpentyl) butanedioate

C23H44O5 — CID 91706763

IUPAC1-O-dodecyl 4-O-(5-methoxy-3-methylpentyl) butanedioate
SMILESCCCCCCCCCCCCOC(=O)CCC(=O)OCCC(C)CCOC
InChIInChI=1S/C23H44O5/c1-4-5-6-7-8-9-10-11-12-13-18-27-22(24)14-15-23(25)28-20-17-21(2)16-19-26-3/h21H,4-20H2,1-3H3
InChIKeyMQTXFRNZCDDDHE-UHFFFAOYSA-N
MW400.60 g/mol
LogP5.84
Rot. Bonds20

About 1-O-dodecyl 4-O-(5-methoxy-3-methylpentyl) butanedioate

1-O-dodecyl 4-O-(5-methoxy-3-methylpentyl) butanedioate (PubChem CID 91706763) has the molecular formula C23H44O5 and a molecular weight of 400.60 g/mol. Its IUPAC name is 1-O-dodecyl 4-O-(5-methoxy-3-methylpentyl) butanedioate.

Molecular Properties

Compound Name1-O-dodecyl 4-O-(5-methoxy-3-methylpentyl) butanedioate
PubChem CID91706763
Molecular FormulaC23H44O5
Molecular Weight400.60 g/mol
Exact Mass400.32
IUPAC Name1-O-dodecyl 4-O-(5-methoxy-3-methylpentyl) butanedioate
SMILESCCCCCCCCCCCCOC(=O)CCC(=O)OCCC(C)CCOC
InChIInChI=1S/C23H44O5/c1-4-5-6-7-8-9-10-11-12-13-18-27-22(24)14-15-23(25)28-20-17-21(2)16-19-26-3/h21H,4-20H2,1-3H3
InChIKeyMQTXFRNZCDDDHE-UHFFFAOYSA-N
XLogP5.84
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.60
LogP ≤ 55.84
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-heptyl 5-O-(5-methoxy-3-methylpentyl) pentanedioate
CID 91705595
1-O-hexyl 6-O-(4-methoxy-2-methylbutyl) hexanedioate
CID 91702400
4-O-(2-methoxyethyl) 1-O-tetradecyl butanedioate
CID 91694095
1-O-hexadecyl 4-O-(3-methylbutyl) butanedioate
CID 91695964
1-O-heptadecyl 4-O-(3-methylbutyl) butanedioate
CID 91695965
1-O-butyl 4-O-[3-(2-methoxyethyl)nonyl] butanedioate
CID 91702800
6-O-(3-methylpentyl) 1-O-nonyl hexanedioate
CID 91713970
1-O-heptyl 5-O-(3-methylpentyl) pentanedioate
CID 91706829
nonyl 4-methyldodecanoate
CID 135391572
3-methylheptyl octadecanoate
CID 174610316
bis(3-methyltetradecyl) hexanedioate
CID 177339640
1-O-heptyl 5-O-[3-(2-methoxyethyl)nonyl] pentanedioate
CID 91708805

Frequently Asked Questions

What is the IUPAC name of 1-O-dodecyl 4-O-(5-methoxy-3-methylpentyl) butanedioate?
The IUPAC name of 1-O-dodecyl 4-O-(5-methoxy-3-methylpentyl) butanedioate (CID 91706763) is 1-O-dodecyl 4-O-(5-methoxy-3-methylpentyl) butanedioate.
What is the SMILES notation for 1-O-dodecyl 4-O-(5-methoxy-3-methylpentyl) butanedioate?
The canonical SMILES for 1-O-dodecyl 4-O-(5-methoxy-3-methylpentyl) butanedioate is CCCCCCCCCCCCOC(=O)CCC(=O)OCCC(C)CCOC.
What is the InChIKey of 1-O-dodecyl 4-O-(5-methoxy-3-methylpentyl) butanedioate?
The InChIKey is MQTXFRNZCDDDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O5/c1-4-5-6-7-8-9-10-11-12-13-18-27-22(24)14-15-23(25)28-20-17-21(2)16-19-26-3/h21H,4-20H2,1-3H3.
What are the key properties of 1-O-dodecyl 4-O-(5-methoxy-3-methylpentyl) butanedioate?
1-O-dodecyl 4-O-(5-methoxy-3-methylpentyl) butanedioate has a molecular weight of 400.60 g/mol, XLogP of 5.84, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-dodecyl 4-O-(5-methoxy-3-methylpentyl) butanedioate is sourced from PubChem (CID 91706763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).