(2-heptanoyloxyphenyl) 9,9-dimethyldecanoate

C25H40O4 — CID 90024679

IUPAC(2-heptanoyloxyphenyl) 9,9-dimethyldecanoate
SMILESCCCCCCC(=O)Oc1ccccc1OC(=O)CCCCCCCC(C)(C)C
InChIInChI=1S/C25H40O4/c1-5-6-7-11-18-23(26)28-21-16-13-14-17-22(21)29-24(27)19-12-9-8-10-15-20-25(2,3)4/h13-14,16-17H,5-12,15,18-20H2,1-4H3
InChIKeyJMMZRHDZKXHVAE-UHFFFAOYSA-N
MW404.59 g/mol
LogP7.24
Rot. Bonds14

About (2-heptanoyloxyphenyl) 9,9-dimethyldecanoate

(2-heptanoyloxyphenyl) 9,9-dimethyldecanoate (PubChem CID 90024679) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is (2-heptanoyloxyphenyl) 9,9-dimethyldecanoate.

Molecular Properties

Compound Name(2-heptanoyloxyphenyl) 9,9-dimethyldecanoate
PubChem CID90024679
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name(2-heptanoyloxyphenyl) 9,9-dimethyldecanoate
SMILESCCCCCCC(=O)Oc1ccccc1OC(=O)CCCCCCCC(C)(C)C
InChIInChI=1S/C25H40O4/c1-5-6-7-11-18-23(26)28-21-16-13-14-17-22(21)29-24(27)19-12-9-8-10-15-20-25(2,3)4/h13-14,16-17H,5-12,15,18-20H2,1-4H3
InChIKeyJMMZRHDZKXHVAE-UHFFFAOYSA-N
XLogP7.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 57.24
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

(2-undecanoyloxyphenyl) 9,9-dimethyldecanoate
CID 90025358
(2-heptanoyloxyphenyl) 5,5-dimethylhexanoate
CID 90025157
[2-(4,4-dimethylpentanoyloxy)phenyl] undecanoate
CID 90024625
(2-butanoyloxyphenyl) 9,9-dimethyldecanoate
CID 90024927
(2-propanoyloxyphenyl) 8,8-dimethylnonanoate
CID 90024065
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
[2-(2,2-dimethylpropanoyloxy)phenyl] undecanoate
CID 90024650
(2-methoxyphenyl) octanoate
CID 68908014
(2-methoxyphenyl) dodecanoate
CID 139927041
(2-propan-2-yloxyphenyl) octanoate
CID 573469
[2-(2-ethylbutanoyloxy)phenyl] octanoate
CID 90025587

Frequently Asked Questions

What is the IUPAC name of (2-heptanoyloxyphenyl) 9,9-dimethyldecanoate?
The IUPAC name of (2-heptanoyloxyphenyl) 9,9-dimethyldecanoate (CID 90024679) is (2-heptanoyloxyphenyl) 9,9-dimethyldecanoate.
What is the SMILES notation for (2-heptanoyloxyphenyl) 9,9-dimethyldecanoate?
The canonical SMILES for (2-heptanoyloxyphenyl) 9,9-dimethyldecanoate is CCCCCCC(=O)Oc1ccccc1OC(=O)CCCCCCCC(C)(C)C.
What is the InChIKey of (2-heptanoyloxyphenyl) 9,9-dimethyldecanoate?
The InChIKey is JMMZRHDZKXHVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O4/c1-5-6-7-11-18-23(26)28-21-16-13-14-17-22(21)29-24(27)19-12-9-8-10-15-20-25(2,3)4/h13-14,16-17H,5-12,15,18-20H2,1-4H3.
What are the key properties of (2-heptanoyloxyphenyl) 9,9-dimethyldecanoate?
(2-heptanoyloxyphenyl) 9,9-dimethyldecanoate has a molecular weight of 404.59 g/mol, XLogP of 7.24, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-heptanoyloxyphenyl) 9,9-dimethyldecanoate is sourced from PubChem (CID 90024679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).