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

C20H36O4 — CID 91694577

IUPAC6-O-(3-methylbut-3-enyl) 1-O-nonyl hexanedioate
SMILESC=C(C)CCOC(=O)CCCCC(=O)OCCCCCCCCC
InChIInChI=1S/C20H36O4/c1-4-5-6-7-8-9-12-16-23-19(21)13-10-11-14-20(22)24-17-15-18(2)3/h2,4-17H2,1,3H3
InChIKeyCFNNLNDXIGRAHM-UHFFFAOYSA-N
MW340.50 g/mol
LogP5.35
Rot. Bonds16

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

6-O-(3-methylbut-3-enyl) 1-O-nonyl hexanedioate (PubChem CID 91694577) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is 6-O-(3-methylbut-3-enyl) 1-O-nonyl hexanedioate.

Molecular Properties

Compound Name6-O-(3-methylbut-3-enyl) 1-O-nonyl hexanedioate
PubChem CID91694577
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name6-O-(3-methylbut-3-enyl) 1-O-nonyl hexanedioate
SMILESC=C(C)CCOC(=O)CCCCC(=O)OCCCCCCCCC
InChIInChI=1S/C20H36O4/c1-4-5-6-7-8-9-12-16-23-19(21)13-10-11-14-20(22)24-17-15-18(2)3/h2,4-17H2,1,3H3
InChIKeyCFNNLNDXIGRAHM-UHFFFAOYSA-N
XLogP5.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.50
LogP ≤ 55.35
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

1-O-decyl 6-O-(3-methylbut-3-enyl) hexanedioate
CID 91694578
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
icosyl tricosanoate
CID 168953067
nonadecyl tridecanoate
CID 159824193

Frequently Asked Questions

What is the IUPAC name of 6-O-(3-methylbut-3-enyl) 1-O-nonyl hexanedioate?
The IUPAC name of 6-O-(3-methylbut-3-enyl) 1-O-nonyl hexanedioate (CID 91694577) is 6-O-(3-methylbut-3-enyl) 1-O-nonyl hexanedioate.
What is the SMILES notation for 6-O-(3-methylbut-3-enyl) 1-O-nonyl hexanedioate?
The canonical SMILES for 6-O-(3-methylbut-3-enyl) 1-O-nonyl hexanedioate is C=C(C)CCOC(=O)CCCCC(=O)OCCCCCCCCC.
What is the InChIKey of 6-O-(3-methylbut-3-enyl) 1-O-nonyl hexanedioate?
The InChIKey is CFNNLNDXIGRAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O4/c1-4-5-6-7-8-9-12-16-23-19(21)13-10-11-14-20(22)24-17-15-18(2)3/h2,4-17H2,1,3H3.
What are the key properties of 6-O-(3-methylbut-3-enyl) 1-O-nonyl hexanedioate?
6-O-(3-methylbut-3-enyl) 1-O-nonyl hexanedioate has a molecular weight of 340.50 g/mol, XLogP of 5.35, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-(3-methylbut-3-enyl) 1-O-nonyl hexanedioate is sourced from PubChem (CID 91694577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).