4-O-(6-methylheptan-2-yl) 1-O-octadecyl butanedioate

C30H58O4 — CID 91710544

IUPAC4-O-(6-methylheptan-2-yl) 1-O-octadecyl butanedioate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCC(=O)OC(C)CCCC(C)C
InChIInChI=1S/C30H58O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-33-29(31)24-25-30(32)34-28(4)23-21-22-27(2)3/h27-28H,5-26H2,1-4H3
InChIKeyUXZZDUCREHJGTM-UHFFFAOYSA-N
MW482.79 g/mol
LogP9.33
Rot. Bonds25

About 4-O-(6-methylheptan-2-yl) 1-O-octadecyl butanedioate

4-O-(6-methylheptan-2-yl) 1-O-octadecyl butanedioate (PubChem CID 91710544) has the molecular formula C30H58O4 and a molecular weight of 482.79 g/mol. Its IUPAC name is 4-O-(6-methylheptan-2-yl) 1-O-octadecyl butanedioate.

Molecular Properties

Compound Name4-O-(6-methylheptan-2-yl) 1-O-octadecyl butanedioate
PubChem CID91710544
Molecular FormulaC30H58O4
Molecular Weight482.79 g/mol
Exact Mass482.43
IUPAC Name4-O-(6-methylheptan-2-yl) 1-O-octadecyl butanedioate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCC(=O)OC(C)CCCC(C)C
InChIInChI=1S/C30H58O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-33-29(31)24-25-30(32)34-28(4)23-21-22-27(2)3/h27-28H,5-26H2,1-4H3
InChIKeyUXZZDUCREHJGTM-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-(5-methylhexan-2-yl) 1-O-tridecyl butanedioate
CID 91710549
4-O-decan-2-yl 1-O-tetradecyl butanedioate
CID 91710519
1-O-dodecyl 4-O-hexan-2-yl butanedioate
CID 91702276
5-O-heptan-2-yl 1-O-(4-methylpentyl) pentanedioate
CID 91706913
6-O-heptan-2-yl 1-O-undecyl hexanedioate
CID 87947854
6-O-octan-2-yl 1-O-tetradecyl hexanedioate
CID 91714170
5-nonanoyloxyhexyl nonanoate
CID 87588182
5-O-octan-2-yl 1-O-octyl pentanedioate
CID 91706142
1-O-decyl 5-O-hexan-2-yl pentanedioate
CID 91707867
5-O-heptan-2-yl 1-O-tetradecyl pentanedioate
CID 91707759
1-O-dodecyl 6-O-hexan-2-yl hexanedioate
CID 91714154
1-O-decyl 4-O-(4-methylpentyl) butanedioate
CID 91702254

Frequently Asked Questions

What is the IUPAC name of 4-O-(6-methylheptan-2-yl) 1-O-octadecyl butanedioate?
The IUPAC name of 4-O-(6-methylheptan-2-yl) 1-O-octadecyl butanedioate (CID 91710544) is 4-O-(6-methylheptan-2-yl) 1-O-octadecyl butanedioate.
What is the SMILES notation for 4-O-(6-methylheptan-2-yl) 1-O-octadecyl butanedioate?
The canonical SMILES for 4-O-(6-methylheptan-2-yl) 1-O-octadecyl butanedioate is CCCCCCCCCCCCCCCCCCOC(=O)CCC(=O)OC(C)CCCC(C)C.
What is the InChIKey of 4-O-(6-methylheptan-2-yl) 1-O-octadecyl butanedioate?
The InChIKey is UXZZDUCREHJGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-33-29(31)24-25-30(32)34-28(4)23-21-22-27(2)3/h27-28H,5-26H2,1-4H3.
What are the key properties of 4-O-(6-methylheptan-2-yl) 1-O-octadecyl butanedioate?
4-O-(6-methylheptan-2-yl) 1-O-octadecyl 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 4-O-(6-methylheptan-2-yl) 1-O-octadecyl butanedioate is sourced from PubChem (CID 91710544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).