1-O-decyl 6-O-(3-methylbut-3-enyl) hexanedioate

C21H38O4 — CID 91694578

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

About 1-O-decyl 6-O-(3-methylbut-3-enyl) hexanedioate

1-O-decyl 6-O-(3-methylbut-3-enyl) hexanedioate (PubChem CID 91694578) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is 1-O-decyl 6-O-(3-methylbut-3-enyl) hexanedioate.

Molecular Properties

Compound Name1-O-decyl 6-O-(3-methylbut-3-enyl) hexanedioate
PubChem CID91694578
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name1-O-decyl 6-O-(3-methylbut-3-enyl) hexanedioate
SMILESC=C(C)CCOC(=O)CCCCC(=O)OCCCCCCCCCC
InChIInChI=1S/C21H38O4/c1-4-5-6-7-8-9-10-13-17-24-20(22)14-11-12-15-21(23)25-18-16-19(2)3/h2,4-18H2,1,3H3
InChIKeyQEZSUXIWECUEFT-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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Related Compounds

6-O-(3-methylbut-3-enyl) 1-O-nonyl hexanedioate
CID 91694577
bis(3-methylbut-3-enyl) dodecanedioate
CID 142394349
10-O-octyl 1-O-pentyl decanedioate
CID 91729267
nonyl hexanoate
CID 576021
hexadecyl hexadecanoate;hexadecyl tetradecanoate;octadecyl tetradecanoate;tetradecyl hexadecanoate;tetradecyl tetradecanoate
CID 173164722
octadecyl hexadecanoate;octadecyl octadecanoate
CID 158008402
octacosyl tetracosanoate
CID 5320253
octacosyl octacosanoate
CID 71369196
14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181695
dodecyl henicosanoate
CID 170848157
dioctyl hexanedioate
CID 161382548
14-O-[14-[14-oxo-14-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecoxy]tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181696

Frequently Asked Questions

What is the IUPAC name of 1-O-decyl 6-O-(3-methylbut-3-enyl) hexanedioate?
The IUPAC name of 1-O-decyl 6-O-(3-methylbut-3-enyl) hexanedioate (CID 91694578) is 1-O-decyl 6-O-(3-methylbut-3-enyl) hexanedioate.
What is the SMILES notation for 1-O-decyl 6-O-(3-methylbut-3-enyl) hexanedioate?
The canonical SMILES for 1-O-decyl 6-O-(3-methylbut-3-enyl) hexanedioate is C=C(C)CCOC(=O)CCCCC(=O)OCCCCCCCCCC.
What is the InChIKey of 1-O-decyl 6-O-(3-methylbut-3-enyl) hexanedioate?
The InChIKey is QEZSUXIWECUEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4/c1-4-5-6-7-8-9-10-13-17-24-20(22)14-11-12-15-21(23)25-18-16-19(2)3/h2,4-18H2,1,3H3.
What are the key properties of 1-O-decyl 6-O-(3-methylbut-3-enyl) hexanedioate?
1-O-decyl 6-O-(3-methylbut-3-enyl) hexanedioate 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-decyl 6-O-(3-methylbut-3-enyl) hexanedioate is sourced from PubChem (CID 91694578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).