1-O-heptyl 10-O-(3-methylbutan-2-yl) decanedioate

C22H42O4 — CID 91729437

IUPAC1-O-heptyl 10-O-(3-methylbutan-2-yl) decanedioate
SMILESCCCCCCCOC(=O)CCCCCCCCC(=O)OC(C)C(C)C
InChIInChI=1S/C22H42O4/c1-5-6-7-12-15-18-25-21(23)16-13-10-8-9-11-14-17-22(24)26-20(4)19(2)3/h19-20H,5-18H2,1-4H3
InChIKeyLSSJGJOZNSQLIS-UHFFFAOYSA-N
MW370.57 g/mol
LogP6.21
Rot. Bonds17

About 1-O-heptyl 10-O-(3-methylbutan-2-yl) decanedioate

1-O-heptyl 10-O-(3-methylbutan-2-yl) decanedioate (PubChem CID 91729437) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is 1-O-heptyl 10-O-(3-methylbutan-2-yl) decanedioate.

Molecular Properties

Compound Name1-O-heptyl 10-O-(3-methylbutan-2-yl) decanedioate
PubChem CID91729437
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Name1-O-heptyl 10-O-(3-methylbutan-2-yl) decanedioate
SMILESCCCCCCCOC(=O)CCCCCCCCC(=O)OC(C)C(C)C
InChIInChI=1S/C22H42O4/c1-5-6-7-12-15-18-25-21(23)16-13-10-8-9-11-14-17-22(24)26-20(4)19(2)3/h19-20H,5-18H2,1-4H3
InChIKeyLSSJGJOZNSQLIS-UHFFFAOYSA-N
XLogP6.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.57
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-dodecyl 10-O-(3-methylbutan-2-yl) decanedioate
CID 91728786
4-O-(3-methylbutan-2-yl) 1-O-nonyl butanedioate
CID 91701849
4-O-(3-methylbutan-2-yl) 1-O-pentyl butanedioate
CID 91701863
3-methylbutan-2-yl icosanoate
CID 58052123
[(2S)-3-methylbutan-2-yl] octanoate
CID 118411407
7-O-(3-methylpentan-2-yl) 1-O-undecyl heptanedioate
CID 91718467
7-O-(3-methylpentan-2-yl) 1-O-tridecyl heptanedioate
CID 91718476
hexadecyl hexadecanoate;propan-2-yl hexadecanoate
CID 160751215
azane;2,3-dimethylbutane;dodecyl octadecanoate
CID 134501385
5-O-(3-methylbutan-2-yl) 1-O-propyl pentanedioate
CID 91708276
octadecyl octanoate;octyl octanoate
CID 161346280
decyl decanoate
CID 158095494

Frequently Asked Questions

What is the IUPAC name of 1-O-heptyl 10-O-(3-methylbutan-2-yl) decanedioate?
The IUPAC name of 1-O-heptyl 10-O-(3-methylbutan-2-yl) decanedioate (CID 91729437) is 1-O-heptyl 10-O-(3-methylbutan-2-yl) decanedioate.
What is the SMILES notation for 1-O-heptyl 10-O-(3-methylbutan-2-yl) decanedioate?
The canonical SMILES for 1-O-heptyl 10-O-(3-methylbutan-2-yl) decanedioate is CCCCCCCOC(=O)CCCCCCCCC(=O)OC(C)C(C)C.
What is the InChIKey of 1-O-heptyl 10-O-(3-methylbutan-2-yl) decanedioate?
The InChIKey is LSSJGJOZNSQLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4/c1-5-6-7-12-15-18-25-21(23)16-13-10-8-9-11-14-17-22(24)26-20(4)19(2)3/h19-20H,5-18H2,1-4H3.
What are the key properties of 1-O-heptyl 10-O-(3-methylbutan-2-yl) decanedioate?
1-O-heptyl 10-O-(3-methylbutan-2-yl) decanedioate has a molecular weight of 370.57 g/mol, XLogP of 6.21, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptyl 10-O-(3-methylbutan-2-yl) decanedioate is sourced from PubChem (CID 91729437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).