7-O-(3-methylpentan-2-yl) 1-O-undecyl heptanedioate

C24H46O4 — CID 91718467

IUPAC7-O-(3-methylpentan-2-yl) 1-O-undecyl heptanedioate
SMILESCCCCCCCCCCCOC(=O)CCCCCC(=O)OC(C)C(C)CC
InChIInChI=1S/C24H46O4/c1-5-7-8-9-10-11-12-13-17-20-27-23(25)18-15-14-16-19-24(26)28-22(4)21(3)6-2/h21-22H,5-20H2,1-4H3
InChIKeyQVSHCHISSSWSBW-UHFFFAOYSA-N
MW398.63 g/mol
LogP6.99
Rot. Bonds19

About 7-O-(3-methylpentan-2-yl) 1-O-undecyl heptanedioate

7-O-(3-methylpentan-2-yl) 1-O-undecyl heptanedioate (PubChem CID 91718467) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is 7-O-(3-methylpentan-2-yl) 1-O-undecyl heptanedioate.

Molecular Properties

Compound Name7-O-(3-methylpentan-2-yl) 1-O-undecyl heptanedioate
PubChem CID91718467
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Name7-O-(3-methylpentan-2-yl) 1-O-undecyl heptanedioate
SMILESCCCCCCCCCCCOC(=O)CCCCCC(=O)OC(C)C(C)CC
InChIInChI=1S/C24H46O4/c1-5-7-8-9-10-11-12-13-17-20-27-23(25)18-15-14-16-19-24(26)28-22(4)21(3)6-2/h21-22H,5-20H2,1-4H3
InChIKeyQVSHCHISSSWSBW-UHFFFAOYSA-N
XLogP6.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 56.99
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

7-O-(3-methylpentan-2-yl) 1-O-tridecyl heptanedioate
CID 91718476
1-O-dodecyl 10-O-(3-methylbutan-2-yl) decanedioate
CID 91728786
1-O-heptyl 10-O-(3-methylbutan-2-yl) decanedioate
CID 91729437
1-O-decyl 7-O-(5-methoxy-3-methylpentan-2-yl) heptanedioate
CID 91706771
3-O-(3-methylpentan-2-yl) 1-O-pentadecyl propanedioate
CID 91703699
hexadecyl hexadecanoate;propan-2-yl hexadecanoate
CID 160751215
4-O-(3-methylbutan-2-yl) 1-O-nonyl butanedioate
CID 91701849
nonadecyl hexatriacontanoate
CID 168953130
tridecyl icosanoate
CID 54511653
dioctyl pentadecanedioate
CID 87116473
1-O-hexyl 10-O-octyl decanedioate
CID 91729377
decyl tridecanoate
CID 54021367

Frequently Asked Questions

What is the IUPAC name of 7-O-(3-methylpentan-2-yl) 1-O-undecyl heptanedioate?
The IUPAC name of 7-O-(3-methylpentan-2-yl) 1-O-undecyl heptanedioate (CID 91718467) is 7-O-(3-methylpentan-2-yl) 1-O-undecyl heptanedioate.
What is the SMILES notation for 7-O-(3-methylpentan-2-yl) 1-O-undecyl heptanedioate?
The canonical SMILES for 7-O-(3-methylpentan-2-yl) 1-O-undecyl heptanedioate is CCCCCCCCCCCOC(=O)CCCCCC(=O)OC(C)C(C)CC.
What is the InChIKey of 7-O-(3-methylpentan-2-yl) 1-O-undecyl heptanedioate?
The InChIKey is QVSHCHISSSWSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4/c1-5-7-8-9-10-11-12-13-17-20-27-23(25)18-15-14-16-19-24(26)28-22(4)21(3)6-2/h21-22H,5-20H2,1-4H3.
What are the key properties of 7-O-(3-methylpentan-2-yl) 1-O-undecyl heptanedioate?
7-O-(3-methylpentan-2-yl) 1-O-undecyl heptanedioate has a molecular weight of 398.63 g/mol, XLogP of 6.99, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-(3-methylpentan-2-yl) 1-O-undecyl heptanedioate is sourced from PubChem (CID 91718467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).