(2-heptanoyloxy-3-heptylphenyl) heptanoate

C27H44O4 — CID 90024694

IUPAC(2-heptanoyloxy-3-heptylphenyl) heptanoate
SMILESCCCCCCCc1cccc(OC(=O)CCCCCC)c1OC(=O)CCCCCC
InChIInChI=1S/C27H44O4/c1-4-7-10-13-14-18-23-19-17-20-24(30-25(28)21-15-11-8-5-2)27(23)31-26(29)22-16-12-9-6-3/h17,19-20H,4-16,18,21-22H2,1-3H3
InChIKeyFJWWAPDUQVOBKQ-UHFFFAOYSA-N
MW432.65 g/mol
LogP7.95
Rot. Bonds18

About (2-heptanoyloxy-3-heptylphenyl) heptanoate

(2-heptanoyloxy-3-heptylphenyl) heptanoate (PubChem CID 90024694) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is (2-heptanoyloxy-3-heptylphenyl) heptanoate.

Molecular Properties

Compound Name(2-heptanoyloxy-3-heptylphenyl) heptanoate
PubChem CID90024694
Molecular FormulaC27H44O4
Molecular Weight432.65 g/mol
Exact Mass432.32
IUPAC Name(2-heptanoyloxy-3-heptylphenyl) heptanoate
SMILESCCCCCCCc1cccc(OC(=O)CCCCCC)c1OC(=O)CCCCCC
InChIInChI=1S/C27H44O4/c1-4-7-10-13-14-18-23-19-17-20-24(30-25(28)21-15-11-8-5-2)27(23)31-26(29)22-16-12-9-6-3/h17,19-20H,4-16,18,21-22H2,1-3H3
InChIKeyFJWWAPDUQVOBKQ-UHFFFAOYSA-N
XLogP7.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 57.95
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

(3-hexyl-2-octanoyloxyphenyl) octanoate
CID 90025044
(2-octanoyloxy-3-pentylphenyl) octanoate
CID 90031698
(2-heptanoyloxy-3-hexylphenyl) heptanoate
CID 90023843
[3-heptyl-2-(6-methylheptanoyloxy)phenyl] 6-methylheptanoate
CID 90032144
(3-octyl-2-propanoyloxyphenyl) propanoate
CID 90024469
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
[3-butyl-2-(5-methylhexanoyloxy)phenyl] 5-methylhexanoate
CID 90024102
[2-hexanoyloxy-3-(2-methylpropyl)phenyl] hexanoate
CID 90024541
(2-butylphenyl) heptanoate
CID 174752074
(2-heptanoyloxy-3-methylphenyl) heptanoate
CID 90024069
(2-acetyloxy-3-dodecylphenyl) acetate
CID 140675695
(2-heptanoyloxy-3-methoxyphenyl) heptanoate
CID 90024942

Frequently Asked Questions

What is the IUPAC name of (2-heptanoyloxy-3-heptylphenyl) heptanoate?
The IUPAC name of (2-heptanoyloxy-3-heptylphenyl) heptanoate (CID 90024694) is (2-heptanoyloxy-3-heptylphenyl) heptanoate.
What is the SMILES notation for (2-heptanoyloxy-3-heptylphenyl) heptanoate?
The canonical SMILES for (2-heptanoyloxy-3-heptylphenyl) heptanoate is CCCCCCCc1cccc(OC(=O)CCCCCC)c1OC(=O)CCCCCC.
What is the InChIKey of (2-heptanoyloxy-3-heptylphenyl) heptanoate?
The InChIKey is FJWWAPDUQVOBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O4/c1-4-7-10-13-14-18-23-19-17-20-24(30-25(28)21-15-11-8-5-2)27(23)31-26(29)22-16-12-9-6-3/h17,19-20H,4-16,18,21-22H2,1-3H3.
What are the key properties of (2-heptanoyloxy-3-heptylphenyl) heptanoate?
(2-heptanoyloxy-3-heptylphenyl) heptanoate has a molecular weight of 432.65 g/mol, XLogP of 7.95, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-heptanoyloxy-3-heptylphenyl) heptanoate is sourced from PubChem (CID 90024694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).