1-O-pentyl 10-O-(2-phenylphenyl) decanedioate

C27H36O4 — CID 91725688

IUPAC1-O-pentyl 10-O-(2-phenylphenyl) decanedioate
SMILESCCCCCOC(=O)CCCCCCCCC(=O)Oc1ccccc1-c1ccccc1
InChIInChI=1S/C27H36O4/c1-2-3-15-22-30-26(28)20-11-6-4-5-7-12-21-27(29)31-25-19-14-13-18-24(25)23-16-9-8-10-17-23/h8-10,13-14,16-19H,2-7,11-12,15,20-22H2,1H3
InChIKeyAHLVYHNNJAEULO-UHFFFAOYSA-N
MW424.58 g/mol
LogP7.11
Rot. Bonds15

About 1-O-pentyl 10-O-(2-phenylphenyl) decanedioate

1-O-pentyl 10-O-(2-phenylphenyl) decanedioate (PubChem CID 91725688) has the molecular formula C27H36O4 and a molecular weight of 424.58 g/mol. Its IUPAC name is 1-O-pentyl 10-O-(2-phenylphenyl) decanedioate.

Molecular Properties

Compound Name1-O-pentyl 10-O-(2-phenylphenyl) decanedioate
PubChem CID91725688
Molecular FormulaC27H36O4
Molecular Weight424.58 g/mol
Exact Mass424.26
IUPAC Name1-O-pentyl 10-O-(2-phenylphenyl) decanedioate
SMILESCCCCCOC(=O)CCCCCCCCC(=O)Oc1ccccc1-c1ccccc1
InChIInChI=1S/C27H36O4/c1-2-3-15-22-30-26(28)20-11-6-4-5-7-12-21-27(29)31-25-19-14-13-18-24(25)23-16-9-8-10-17-23/h8-10,13-14,16-19H,2-7,11-12,15,20-22H2,1H3
InChIKeyAHLVYHNNJAEULO-UHFFFAOYSA-N
XLogP7.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.58
LogP ≤ 57.11
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 10-O-(2-phenylphenyl) decanedioate
CID 91725692
hexyl (2-phenylphenyl) carbonate
CID 67180373
1-O-decyl 7-O-(2-methoxyphenyl) heptanedioate
CID 91712325
1-O-heptyl 10-O-(4-phenylphenyl) decanedioate
CID 91725709
6-O-(2-fluorophenyl) 1-O-nonyl hexanedioate
CID 91713613
1-O-octyl 6-O-(4-phenylphenyl) hexanedioate
CID 91725674
1-O-hexyl 6-O-(4-phenylphenyl) hexanedioate
CID 91725672
6-O-phenyl 1-O-undecyl hexanedioate
CID 91713633
10-O-(2-propylphenyl) 1-O-undecyl decanedioate
CID 91715656
10-O-(2-acetylphenyl) 1-O-heptyl decanedioate
CID 91729444
10-O-naphthalen-1-yl 1-O-pentyl decanedioate
CID 91718885
4-O-(2-phenylphenyl) 1-O-undecyl (E)-but-2-enedioate
CID 91725429

Frequently Asked Questions

What is the IUPAC name of 1-O-pentyl 10-O-(2-phenylphenyl) decanedioate?
The IUPAC name of 1-O-pentyl 10-O-(2-phenylphenyl) decanedioate (CID 91725688) is 1-O-pentyl 10-O-(2-phenylphenyl) decanedioate.
What is the SMILES notation for 1-O-pentyl 10-O-(2-phenylphenyl) decanedioate?
The canonical SMILES for 1-O-pentyl 10-O-(2-phenylphenyl) decanedioate is CCCCCOC(=O)CCCCCCCCC(=O)Oc1ccccc1-c1ccccc1.
What is the InChIKey of 1-O-pentyl 10-O-(2-phenylphenyl) decanedioate?
The InChIKey is AHLVYHNNJAEULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O4/c1-2-3-15-22-30-26(28)20-11-6-4-5-7-12-21-27(29)31-25-19-14-13-18-24(25)23-16-9-8-10-17-23/h8-10,13-14,16-19H,2-7,11-12,15,20-22H2,1H3.
What are the key properties of 1-O-pentyl 10-O-(2-phenylphenyl) decanedioate?
1-O-pentyl 10-O-(2-phenylphenyl) decanedioate has a molecular weight of 424.58 g/mol, XLogP of 7.11, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-pentyl 10-O-(2-phenylphenyl) decanedioate is sourced from PubChem (CID 91725688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).