1-O-heptyl 10-O-(4-phenylphenyl) decanedioate

C29H40O4 — CID 91725709

IUPAC1-O-heptyl 10-O-(4-phenylphenyl) decanedioate
SMILESCCCCCCCOC(=O)CCCCCCCCC(=O)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H40O4/c1-2-3-4-9-15-24-32-28(30)18-13-7-5-6-8-14-19-29(31)33-27-22-20-26(21-23-27)25-16-11-10-12-17-25/h10-12,16-17,20-23H,2-9,13-15,18-19,24H2,1H3
InChIKeyCDCAITXONYHZSF-UHFFFAOYSA-N
MW452.64 g/mol
LogP7.89
Rot. Bonds17

About 1-O-heptyl 10-O-(4-phenylphenyl) decanedioate

1-O-heptyl 10-O-(4-phenylphenyl) decanedioate (PubChem CID 91725709) has the molecular formula C29H40O4 and a molecular weight of 452.64 g/mol. Its IUPAC name is 1-O-heptyl 10-O-(4-phenylphenyl) decanedioate.

Molecular Properties

Compound Name1-O-heptyl 10-O-(4-phenylphenyl) decanedioate
PubChem CID91725709
Molecular FormulaC29H40O4
Molecular Weight452.64 g/mol
Exact Mass452.29
IUPAC Name1-O-heptyl 10-O-(4-phenylphenyl) decanedioate
SMILESCCCCCCCOC(=O)CCCCCCCCC(=O)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H40O4/c1-2-3-4-9-15-24-32-28(30)18-13-7-5-6-8-14-19-29(31)33-27-22-20-26(21-23-27)25-16-11-10-12-17-25/h10-12,16-17,20-23H,2-9,13-15,18-19,24H2,1H3
InChIKeyCDCAITXONYHZSF-UHFFFAOYSA-N
XLogP7.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-octyl 6-O-(4-phenylphenyl) hexanedioate
CID 91725674
1-O-hexyl 6-O-(4-phenylphenyl) hexanedioate
CID 91725672
10-O-(4-phenylphenyl) 1-O-propyl decanedioate
CID 91725705
6-O-phenyl 1-O-undecyl hexanedioate
CID 91713633
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
6-O-(4-methoxyphenyl) 1-O-octyl hexanedioate
CID 91712340
10-O-(4-chlorophenyl) 1-O-pentyl decanedioate
CID 91729238
7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate
CID 91712617
7-O-naphthalen-2-yl 1-O-pentyl heptanedioate
CID 91718857
phenyl dopentacontanoate
CID 139682818
phenyl tridecanoate
CID 54389784

Frequently Asked Questions

What is the IUPAC name of 1-O-heptyl 10-O-(4-phenylphenyl) decanedioate?
The IUPAC name of 1-O-heptyl 10-O-(4-phenylphenyl) decanedioate (CID 91725709) is 1-O-heptyl 10-O-(4-phenylphenyl) decanedioate.
What is the SMILES notation for 1-O-heptyl 10-O-(4-phenylphenyl) decanedioate?
The canonical SMILES for 1-O-heptyl 10-O-(4-phenylphenyl) decanedioate is CCCCCCCOC(=O)CCCCCCCCC(=O)Oc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-O-heptyl 10-O-(4-phenylphenyl) decanedioate?
The InChIKey is CDCAITXONYHZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O4/c1-2-3-4-9-15-24-32-28(30)18-13-7-5-6-8-14-19-29(31)33-27-22-20-26(21-23-27)25-16-11-10-12-17-25/h10-12,16-17,20-23H,2-9,13-15,18-19,24H2,1H3.
What are the key properties of 1-O-heptyl 10-O-(4-phenylphenyl) decanedioate?
1-O-heptyl 10-O-(4-phenylphenyl) decanedioate has a molecular weight of 452.64 g/mol, XLogP of 7.89, 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-(4-phenylphenyl) decanedioate is sourced from PubChem (CID 91725709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).