[3-butyl-2-(5-methylhexanoyloxy)phenyl] 5-methylhexanoate

C24H38O4 — CID 90024102

IUPAC[3-butyl-2-(5-methylhexanoyloxy)phenyl] 5-methylhexanoate
SMILESCCCCc1cccc(OC(=O)CCCC(C)C)c1OC(=O)CCCC(C)C
InChIInChI=1S/C24H38O4/c1-6-7-13-20-14-10-15-21(27-22(25)16-8-11-18(2)3)24(20)28-23(26)17-9-12-19(4)5/h10,14-15,18-19H,6-9,11-13,16-17H2,1-5H3
InChIKeyBBCAXRDANFSRDN-UHFFFAOYSA-N
MW390.56 g/mol
LogP6.49
Rot. Bonds13

About [3-butyl-2-(5-methylhexanoyloxy)phenyl] 5-methylhexanoate

[3-butyl-2-(5-methylhexanoyloxy)phenyl] 5-methylhexanoate (PubChem CID 90024102) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is [3-butyl-2-(5-methylhexanoyloxy)phenyl] 5-methylhexanoate.

Molecular Properties

Compound Name[3-butyl-2-(5-methylhexanoyloxy)phenyl] 5-methylhexanoate
PubChem CID90024102
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name[3-butyl-2-(5-methylhexanoyloxy)phenyl] 5-methylhexanoate
SMILESCCCCc1cccc(OC(=O)CCCC(C)C)c1OC(=O)CCCC(C)C
InChIInChI=1S/C24H38O4/c1-6-7-13-20-14-10-15-21(27-22(25)16-8-11-18(2)3)24(20)28-23(26)17-9-12-19(4)5/h10,14-15,18-19H,6-9,11-13,16-17H2,1-5H3
InChIKeyBBCAXRDANFSRDN-UHFFFAOYSA-N
XLogP6.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-heptyl-2-(6-methylheptanoyloxy)phenyl] 6-methylheptanoate
CID 90032144
(2-octanoyloxy-3-pentylphenyl) octanoate
CID 90031698
(2-heptanoyloxy-3-hexylphenyl) heptanoate
CID 90023843
(3-hexyl-2-octanoyloxyphenyl) octanoate
CID 90025044
(2-heptanoyloxy-3-heptylphenyl) heptanoate
CID 90024694
[3-(2-methylpropyl)-2-pentanoyloxyphenyl] pentanoate
CID 90031644
[2-hexanoyloxy-3-(2-methylpropyl)phenyl] hexanoate
CID 90024541
(3-octyl-2-propanoyloxyphenyl) propanoate
CID 90024469
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
(2-butylphenyl) heptanoate
CID 174752074
(2-heptanoyloxy-3-methylphenyl) heptanoate
CID 90024069
[2-(6-methylheptanoyloxy)-3-(2-methylpropoxy)phenyl] 6-methylheptanoate
CID 90031833

Frequently Asked Questions

What is the IUPAC name of [3-butyl-2-(5-methylhexanoyloxy)phenyl] 5-methylhexanoate?
The IUPAC name of [3-butyl-2-(5-methylhexanoyloxy)phenyl] 5-methylhexanoate (CID 90024102) is [3-butyl-2-(5-methylhexanoyloxy)phenyl] 5-methylhexanoate.
What is the SMILES notation for [3-butyl-2-(5-methylhexanoyloxy)phenyl] 5-methylhexanoate?
The canonical SMILES for [3-butyl-2-(5-methylhexanoyloxy)phenyl] 5-methylhexanoate is CCCCc1cccc(OC(=O)CCCC(C)C)c1OC(=O)CCCC(C)C.
What is the InChIKey of [3-butyl-2-(5-methylhexanoyloxy)phenyl] 5-methylhexanoate?
The InChIKey is BBCAXRDANFSRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4/c1-6-7-13-20-14-10-15-21(27-22(25)16-8-11-18(2)3)24(20)28-23(26)17-9-12-19(4)5/h10,14-15,18-19H,6-9,11-13,16-17H2,1-5H3.
What are the key properties of [3-butyl-2-(5-methylhexanoyloxy)phenyl] 5-methylhexanoate?
[3-butyl-2-(5-methylhexanoyloxy)phenyl] 5-methylhexanoate has a molecular weight of 390.56 g/mol, XLogP of 6.49, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butyl-2-(5-methylhexanoyloxy)phenyl] 5-methylhexanoate is sourced from PubChem (CID 90024102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).