[3-heptyl-2-(6-methylheptanoyloxy)phenyl] 6-methylheptanoate

C29H48O4 — CID 90032144

IUPAC[3-heptyl-2-(6-methylheptanoyloxy)phenyl] 6-methylheptanoate
SMILESCCCCCCCc1cccc(OC(=O)CCCCC(C)C)c1OC(=O)CCCCC(C)C
InChIInChI=1S/C29H48O4/c1-6-7-8-9-10-18-25-19-15-20-26(32-27(30)21-13-11-16-23(2)3)29(25)33-28(31)22-14-12-17-24(4)5/h15,19-20,23-24H,6-14,16-18,21-22H2,1-5H3
InChIKeyUXGAVHCXPSPZPM-UHFFFAOYSA-N
MW460.70 g/mol
LogP8.44
Rot. Bonds18

About [3-heptyl-2-(6-methylheptanoyloxy)phenyl] 6-methylheptanoate

[3-heptyl-2-(6-methylheptanoyloxy)phenyl] 6-methylheptanoate (PubChem CID 90032144) has the molecular formula C29H48O4 and a molecular weight of 460.70 g/mol. Its IUPAC name is [3-heptyl-2-(6-methylheptanoyloxy)phenyl] 6-methylheptanoate.

Molecular Properties

Compound Name[3-heptyl-2-(6-methylheptanoyloxy)phenyl] 6-methylheptanoate
PubChem CID90032144
Molecular FormulaC29H48O4
Molecular Weight460.70 g/mol
Exact Mass460.36
IUPAC Name[3-heptyl-2-(6-methylheptanoyloxy)phenyl] 6-methylheptanoate
SMILESCCCCCCCc1cccc(OC(=O)CCCCC(C)C)c1OC(=O)CCCCC(C)C
InChIInChI=1S/C29H48O4/c1-6-7-8-9-10-18-25-19-15-20-26(32-27(30)21-13-11-16-23(2)3)29(25)33-28(31)22-14-12-17-24(4)5/h15,19-20,23-24H,6-14,16-18,21-22H2,1-5H3
InChIKeyUXGAVHCXPSPZPM-UHFFFAOYSA-N
XLogP8.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.70
LogP ≤ 58.44
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
(2-heptanoyloxy-3-heptylphenyl) heptanoate
CID 90024694
[3-butyl-2-(5-methylhexanoyloxy)phenyl] 5-methylhexanoate
CID 90024102
[2-hexanoyloxy-3-(2-methylpropyl)phenyl] hexanoate
CID 90024541
(3-octyl-2-propanoyloxyphenyl) propanoate
CID 90024469
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
[3-(2-methylpropyl)-2-pentanoyloxyphenyl] pentanoate
CID 90031644
(2-butylphenyl) heptanoate
CID 174752074
(2-heptanoyloxy-3-methylphenyl) heptanoate
CID 90024069
(2-heptanoyloxy-3-methoxyphenyl) heptanoate
CID 90024942

Frequently Asked Questions

What is the IUPAC name of [3-heptyl-2-(6-methylheptanoyloxy)phenyl] 6-methylheptanoate?
The IUPAC name of [3-heptyl-2-(6-methylheptanoyloxy)phenyl] 6-methylheptanoate (CID 90032144) is [3-heptyl-2-(6-methylheptanoyloxy)phenyl] 6-methylheptanoate.
What is the SMILES notation for [3-heptyl-2-(6-methylheptanoyloxy)phenyl] 6-methylheptanoate?
The canonical SMILES for [3-heptyl-2-(6-methylheptanoyloxy)phenyl] 6-methylheptanoate is CCCCCCCc1cccc(OC(=O)CCCCC(C)C)c1OC(=O)CCCCC(C)C.
What is the InChIKey of [3-heptyl-2-(6-methylheptanoyloxy)phenyl] 6-methylheptanoate?
The InChIKey is UXGAVHCXPSPZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O4/c1-6-7-8-9-10-18-25-19-15-20-26(32-27(30)21-13-11-16-23(2)3)29(25)33-28(31)22-14-12-17-24(4)5/h15,19-20,23-24H,6-14,16-18,21-22H2,1-5H3.
What are the key properties of [3-heptyl-2-(6-methylheptanoyloxy)phenyl] 6-methylheptanoate?
[3-heptyl-2-(6-methylheptanoyloxy)phenyl] 6-methylheptanoate has a molecular weight of 460.70 g/mol, XLogP of 8.44, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-heptyl-2-(6-methylheptanoyloxy)phenyl] 6-methylheptanoate is sourced from PubChem (CID 90032144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).