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

C30H42O4 — CID 91725692

IUPAC1-O-octyl 10-O-(2-phenylphenyl) decanedioate
SMILESCCCCCCCCOC(=O)CCCCCCCCC(=O)Oc1ccccc1-c1ccccc1
InChIInChI=1S/C30H42O4/c1-2-3-4-5-10-18-25-33-29(31)23-14-8-6-7-9-15-24-30(32)34-28-22-17-16-21-27(28)26-19-12-11-13-20-26/h11-13,16-17,19-22H,2-10,14-15,18,23-25H2,1H3
InChIKeyRCMVDPKDZPTNSI-UHFFFAOYSA-N
MW466.66 g/mol
LogP8.28
Rot. Bonds18

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

1-O-octyl 10-O-(2-phenylphenyl) decanedioate (PubChem CID 91725692) has the molecular formula C30H42O4 and a molecular weight of 466.66 g/mol. Its IUPAC name is 1-O-octyl 10-O-(2-phenylphenyl) decanedioate.

Molecular Properties

Compound Name1-O-octyl 10-O-(2-phenylphenyl) decanedioate
PubChem CID91725692
Molecular FormulaC30H42O4
Molecular Weight466.66 g/mol
Exact Mass466.31
IUPAC Name1-O-octyl 10-O-(2-phenylphenyl) decanedioate
SMILESCCCCCCCCOC(=O)CCCCCCCCC(=O)Oc1ccccc1-c1ccccc1
InChIInChI=1S/C30H42O4/c1-2-3-4-5-10-18-25-33-29(31)23-14-8-6-7-9-15-24-30(32)34-28-22-17-16-21-27(28)26-19-12-11-13-20-26/h11-13,16-17,19-22H,2-10,14-15,18,23-25H2,1H3
InChIKeyRCMVDPKDZPTNSI-UHFFFAOYSA-N
XLogP8.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.66
LogP ≤ 58.28
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-pentyl 10-O-(2-phenylphenyl) decanedioate
CID 91725688
hexyl (2-phenylphenyl) carbonate
CID 67180373
1-O-decyl 7-O-(2-methoxyphenyl) heptanedioate
CID 91712325
1-O-octyl 6-O-(4-phenylphenyl) hexanedioate
CID 91725674
1-O-heptyl 10-O-(4-phenylphenyl) decanedioate
CID 91725709
6-O-(2-fluorophenyl) 1-O-nonyl hexanedioate
CID 91713613
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-octyl 10-O-(2-phenylphenyl) decanedioate?
The IUPAC name of 1-O-octyl 10-O-(2-phenylphenyl) decanedioate (CID 91725692) is 1-O-octyl 10-O-(2-phenylphenyl) decanedioate.
What is the SMILES notation for 1-O-octyl 10-O-(2-phenylphenyl) decanedioate?
The canonical SMILES for 1-O-octyl 10-O-(2-phenylphenyl) decanedioate is CCCCCCCCOC(=O)CCCCCCCCC(=O)Oc1ccccc1-c1ccccc1.
What is the InChIKey of 1-O-octyl 10-O-(2-phenylphenyl) decanedioate?
The InChIKey is RCMVDPKDZPTNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O4/c1-2-3-4-5-10-18-25-33-29(31)23-14-8-6-7-9-15-24-30(32)34-28-22-17-16-21-27(28)26-19-12-11-13-20-26/h11-13,16-17,19-22H,2-10,14-15,18,23-25H2,1H3.
What are the key properties of 1-O-octyl 10-O-(2-phenylphenyl) decanedioate?
1-O-octyl 10-O-(2-phenylphenyl) decanedioate has a molecular weight of 466.66 g/mol, XLogP of 8.28, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-octyl 10-O-(2-phenylphenyl) decanedioate is sourced from PubChem (CID 91725692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).