1-O-heptyl 10-O-[(3-iodophenyl)methyl] decanedioate

C24H37IO4 — CID 91735237

IUPAC1-O-heptyl 10-O-[(3-iodophenyl)methyl] decanedioate
SMILESCCCCCCCOC(=O)CCCCCCCCC(=O)OCc1cccc(I)c1
InChIInChI=1S/C24H37IO4/c1-2-3-4-9-12-18-28-23(26)16-10-7-5-6-8-11-17-24(27)29-20-21-14-13-15-22(25)19-21/h13-15,19H,2-12,16-18,20H2,1H3
InChIKeyUALBYCYVYDXNOS-UHFFFAOYSA-N
MW516.46 g/mol
LogP6.97
Rot. Bonds17

About 1-O-heptyl 10-O-[(3-iodophenyl)methyl] decanedioate

1-O-heptyl 10-O-[(3-iodophenyl)methyl] decanedioate (PubChem CID 91735237) has the molecular formula C24H37IO4 and a molecular weight of 516.46 g/mol. Its IUPAC name is 1-O-heptyl 10-O-[(3-iodophenyl)methyl] decanedioate.

Molecular Properties

Compound Name1-O-heptyl 10-O-[(3-iodophenyl)methyl] decanedioate
PubChem CID91735237
Molecular FormulaC24H37IO4
Molecular Weight516.46 g/mol
Exact Mass516.17
IUPAC Name1-O-heptyl 10-O-[(3-iodophenyl)methyl] decanedioate
SMILESCCCCCCCOC(=O)CCCCCCCCC(=O)OCc1cccc(I)c1
InChIInChI=1S/C24H37IO4/c1-2-3-4-9-12-18-28-23(26)16-10-7-5-6-8-11-17-24(27)29-20-21-14-13-15-22(25)19-21/h13-15,19H,2-12,16-18,20H2,1H3
InChIKeyUALBYCYVYDXNOS-UHFFFAOYSA-N
XLogP6.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.46
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-O-[(3-iodophenyl)methyl] 1-O-propyl pentanedioate
CID 91708337
5-O-[(3-fluorophenyl)methyl] 1-O-undecyl pentanedioate
CID 91707222
4-O-[(3-chlorophenyl)methyl] 1-O-pentadecyl butanedioate
CID 91712459
5-O-[(3-bromophenyl)methyl] 1-O-pentyl pentanedioate
CID 91708476
4-O-benzyl 1-O-octyl butanedioate
CID 528266
(3-methoxyphenyl)methyl hexadecanoate
CID 23119633
(3-tert-butylphenyl)methyl docosanoate
CID 91029911
benzyl heptadecanoate
CID 522569
10-O-[(4-methylphenyl)methyl] 1-O-pentyl decanedioate
CID 91703763
5-O-(naphthalen-2-ylmethyl) 1-O-nonyl pentanedioate
CID 91707978
10-O-[(2-iodophenyl)methyl] 1-O-octyl decanedioate
CID 91729090
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196

Frequently Asked Questions

What is the IUPAC name of 1-O-heptyl 10-O-[(3-iodophenyl)methyl] decanedioate?
The IUPAC name of 1-O-heptyl 10-O-[(3-iodophenyl)methyl] decanedioate (CID 91735237) is 1-O-heptyl 10-O-[(3-iodophenyl)methyl] decanedioate.
What is the SMILES notation for 1-O-heptyl 10-O-[(3-iodophenyl)methyl] decanedioate?
The canonical SMILES for 1-O-heptyl 10-O-[(3-iodophenyl)methyl] decanedioate is CCCCCCCOC(=O)CCCCCCCCC(=O)OCc1cccc(I)c1.
What is the InChIKey of 1-O-heptyl 10-O-[(3-iodophenyl)methyl] decanedioate?
The InChIKey is UALBYCYVYDXNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37IO4/c1-2-3-4-9-12-18-28-23(26)16-10-7-5-6-8-11-17-24(27)29-20-21-14-13-15-22(25)19-21/h13-15,19H,2-12,16-18,20H2,1H3.
What are the key properties of 1-O-heptyl 10-O-[(3-iodophenyl)methyl] decanedioate?
1-O-heptyl 10-O-[(3-iodophenyl)methyl] decanedioate has a molecular weight of 516.46 g/mol, XLogP of 6.97, 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-iodophenyl)methyl] decanedioate is sourced from PubChem (CID 91735237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).