1-O-dodecyl 4-O-(3-methylbut-3-enyl) butanedioate

C21H38O4 — CID 91694471

IUPAC1-O-dodecyl 4-O-(3-methylbut-3-enyl) butanedioate
SMILESC=C(C)CCOC(=O)CCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C21H38O4/c1-4-5-6-7-8-9-10-11-12-13-17-24-20(22)14-15-21(23)25-18-16-19(2)3/h2,4-18H2,1,3H3
InChIKeyJBYGSDAHPGMHMJ-UHFFFAOYSA-N
MW354.53 g/mol
LogP5.74
Rot. Bonds17

About 1-O-dodecyl 4-O-(3-methylbut-3-enyl) butanedioate

1-O-dodecyl 4-O-(3-methylbut-3-enyl) butanedioate (PubChem CID 91694471) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is 1-O-dodecyl 4-O-(3-methylbut-3-enyl) butanedioate.

Molecular Properties

Compound Name1-O-dodecyl 4-O-(3-methylbut-3-enyl) butanedioate
PubChem CID91694471
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name1-O-dodecyl 4-O-(3-methylbut-3-enyl) butanedioate
SMILESC=C(C)CCOC(=O)CCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C21H38O4/c1-4-5-6-7-8-9-10-11-12-13-17-24-20(22)14-15-21(23)25-18-16-19(2)3/h2,4-18H2,1,3H3
InChIKeyJBYGSDAHPGMHMJ-UHFFFAOYSA-N
XLogP5.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-dodecyl 4-O-(3-methylbut-3-enyl) butanedioate?
The IUPAC name of 1-O-dodecyl 4-O-(3-methylbut-3-enyl) butanedioate (CID 91694471) is 1-O-dodecyl 4-O-(3-methylbut-3-enyl) butanedioate.
What is the SMILES notation for 1-O-dodecyl 4-O-(3-methylbut-3-enyl) butanedioate?
The canonical SMILES for 1-O-dodecyl 4-O-(3-methylbut-3-enyl) butanedioate is C=C(C)CCOC(=O)CCC(=O)OCCCCCCCCCCCC.
What is the InChIKey of 1-O-dodecyl 4-O-(3-methylbut-3-enyl) butanedioate?
The InChIKey is JBYGSDAHPGMHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4/c1-4-5-6-7-8-9-10-11-12-13-17-24-20(22)14-15-21(23)25-18-16-19(2)3/h2,4-18H2,1,3H3.
What are the key properties of 1-O-dodecyl 4-O-(3-methylbut-3-enyl) butanedioate?
1-O-dodecyl 4-O-(3-methylbut-3-enyl) butanedioate has a molecular weight of 354.53 g/mol, XLogP of 5.74, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-dodecyl 4-O-(3-methylbut-3-enyl) butanedioate is sourced from PubChem (CID 91694471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).