1-O-icosyl 4-O-(2-methylpentan-3-yl) butanedioate

C30H58O4 — CID 91710584

IUPAC1-O-icosyl 4-O-(2-methylpentan-3-yl) butanedioate
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)CCC(=O)OC(CC)C(C)C
InChIInChI=1S/C30H58O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-33-29(31)24-25-30(32)34-28(6-2)27(3)4/h27-28H,5-26H2,1-4H3
InChIKeyNWOZKQRIPDZECB-UHFFFAOYSA-N
MW482.79 g/mol
LogP9.33
Rot. Bonds25

About 1-O-icosyl 4-O-(2-methylpentan-3-yl) butanedioate

1-O-icosyl 4-O-(2-methylpentan-3-yl) butanedioate (PubChem CID 91710584) has the molecular formula C30H58O4 and a molecular weight of 482.79 g/mol. Its IUPAC name is 1-O-icosyl 4-O-(2-methylpentan-3-yl) butanedioate.

Molecular Properties

Compound Name1-O-icosyl 4-O-(2-methylpentan-3-yl) butanedioate
PubChem CID91710584
Molecular FormulaC30H58O4
Molecular Weight482.79 g/mol
Exact Mass482.43
IUPAC Name1-O-icosyl 4-O-(2-methylpentan-3-yl) butanedioate
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)CCC(=O)OC(CC)C(C)C
InChIInChI=1S/C30H58O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-33-29(31)24-25-30(32)34-28(6-2)27(3)4/h27-28H,5-26H2,1-4H3
InChIKeyNWOZKQRIPDZECB-UHFFFAOYSA-N
XLogP9.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.79
LogP ≤ 59.33
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

4-O-(2-methylpentan-3-yl) 1-O-tetradecyl butanedioate
CID 91710579
4-O-(2-methylpentan-3-yl) 1-O-propyl butanedioate
CID 91702541
1-O-decyl 4-O-(4-methylheptan-3-yl) butanedioate
CID 91701828
4-O-(3-methylbutan-2-yl) 1-O-nonyl butanedioate
CID 91701849
4-O-(2,4-dimethylpentan-3-yl) 1-O-undecyl butanedioate
CID 91701628
1-O-[(E)-dec-4-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate
CID 91715914
1-O-hexadecyl 5-O-(4-methylheptan-3-yl) pentanedioate
CID 91707815
4-O-(3-methylbutan-2-yl) 1-O-pentyl butanedioate
CID 91701863
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
5-O-(2-methylpentan-3-yl) 1-O-(4-methylpentyl) pentanedioate
CID 91706911

Frequently Asked Questions

What is the IUPAC name of 1-O-icosyl 4-O-(2-methylpentan-3-yl) butanedioate?
The IUPAC name of 1-O-icosyl 4-O-(2-methylpentan-3-yl) butanedioate (CID 91710584) is 1-O-icosyl 4-O-(2-methylpentan-3-yl) butanedioate.
What is the SMILES notation for 1-O-icosyl 4-O-(2-methylpentan-3-yl) butanedioate?
The canonical SMILES for 1-O-icosyl 4-O-(2-methylpentan-3-yl) butanedioate is CCCCCCCCCCCCCCCCCCCCOC(=O)CCC(=O)OC(CC)C(C)C.
What is the InChIKey of 1-O-icosyl 4-O-(2-methylpentan-3-yl) butanedioate?
The InChIKey is NWOZKQRIPDZECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-33-29(31)24-25-30(32)34-28(6-2)27(3)4/h27-28H,5-26H2,1-4H3.
What are the key properties of 1-O-icosyl 4-O-(2-methylpentan-3-yl) butanedioate?
1-O-icosyl 4-O-(2-methylpentan-3-yl) butanedioate has a molecular weight of 482.79 g/mol, XLogP of 9.33, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-icosyl 4-O-(2-methylpentan-3-yl) butanedioate is sourced from PubChem (CID 91710584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).