[4-heptoxy-2-(5-methylhexanoyloxy)phenyl] 5-methylhexanoate

C27H44O5 — CID 90032600

IUPAC[4-heptoxy-2-(5-methylhexanoyloxy)phenyl] 5-methylhexanoate
SMILESCCCCCCCOc1ccc(OC(=O)CCCC(C)C)c(OC(=O)CCCC(C)C)c1
InChIInChI=1S/C27H44O5/c1-6-7-8-9-10-19-30-23-17-18-24(31-26(28)15-11-13-21(2)3)25(20-23)32-27(29)16-12-14-22(4)5/h17-18,20-22H,6-16,19H2,1-5H3
InChIKeyGIDWYSBWZQUTTB-UHFFFAOYSA-N
MW448.64 g/mol
LogP7.50
Rot. Bonds17

About [4-heptoxy-2-(5-methylhexanoyloxy)phenyl] 5-methylhexanoate

[4-heptoxy-2-(5-methylhexanoyloxy)phenyl] 5-methylhexanoate (PubChem CID 90032600) has the molecular formula C27H44O5 and a molecular weight of 448.64 g/mol. Its IUPAC name is [4-heptoxy-2-(5-methylhexanoyloxy)phenyl] 5-methylhexanoate.

Molecular Properties

Compound Name[4-heptoxy-2-(5-methylhexanoyloxy)phenyl] 5-methylhexanoate
PubChem CID90032600
Molecular FormulaC27H44O5
Molecular Weight448.64 g/mol
Exact Mass448.32
IUPAC Name[4-heptoxy-2-(5-methylhexanoyloxy)phenyl] 5-methylhexanoate
SMILESCCCCCCCOc1ccc(OC(=O)CCCC(C)C)c(OC(=O)CCCC(C)C)c1
InChIInChI=1S/C27H44O5/c1-6-7-8-9-10-19-30-23-17-18-24(31-26(28)15-11-13-21(2)3)25(20-23)32-27(29)16-12-14-22(4)5/h17-18,20-22H,6-16,19H2,1-5H3
InChIKeyGIDWYSBWZQUTTB-UHFFFAOYSA-N
XLogP7.50
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.64
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-decanoyloxy-4-nonoxyphenyl) decanoate
CID 140675613
(2-decanoyloxy-4-decoxyphenyl) decanoate
CID 140675721
(2-heptanoyloxy-4-heptoxyphenyl) heptanoate
CID 90024653
(4-butoxy-2-hexanoyloxyphenyl) hexanoate
CID 90031614
[4-hexoxy-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate
CID 142724577
[2-(6-methylheptanoyloxy)-4-(2-methylpropoxy)phenyl] 6-methylheptanoate
CID 90031574
(4-methoxy-2-nonanoyloxyphenyl) nonanoate
CID 140675759
(4-hexanoyloxyphenyl) 6-methylheptanoate
CID 90025283
(4-octadecoxy-7-oxocyclohepta-1,3,5-trien-1-yl) octanoate
CID 14985204
[7-oxo-4-[4-oxo-4-(7-oxo-4-pentadecoxycyclohepta-1,3,5-trien-1-yl)oxybutoxy]cyclohepta-1,3,5-trien-1-yl] dodecanoate
CID 101189622
(2-decanoyloxy-4-methylphenyl) decanoate
CID 140675700
[4-methoxy-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
CID 90032024

Frequently Asked Questions

What is the IUPAC name of [4-heptoxy-2-(5-methylhexanoyloxy)phenyl] 5-methylhexanoate?
The IUPAC name of [4-heptoxy-2-(5-methylhexanoyloxy)phenyl] 5-methylhexanoate (CID 90032600) is [4-heptoxy-2-(5-methylhexanoyloxy)phenyl] 5-methylhexanoate.
What is the SMILES notation for [4-heptoxy-2-(5-methylhexanoyloxy)phenyl] 5-methylhexanoate?
The canonical SMILES for [4-heptoxy-2-(5-methylhexanoyloxy)phenyl] 5-methylhexanoate is CCCCCCCOc1ccc(OC(=O)CCCC(C)C)c(OC(=O)CCCC(C)C)c1.
What is the InChIKey of [4-heptoxy-2-(5-methylhexanoyloxy)phenyl] 5-methylhexanoate?
The InChIKey is GIDWYSBWZQUTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O5/c1-6-7-8-9-10-19-30-23-17-18-24(31-26(28)15-11-13-21(2)3)25(20-23)32-27(29)16-12-14-22(4)5/h17-18,20-22H,6-16,19H2,1-5H3.
What are the key properties of [4-heptoxy-2-(5-methylhexanoyloxy)phenyl] 5-methylhexanoate?
[4-heptoxy-2-(5-methylhexanoyloxy)phenyl] 5-methylhexanoate has a molecular weight of 448.64 g/mol, XLogP of 7.50, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-heptoxy-2-(5-methylhexanoyloxy)phenyl] 5-methylhexanoate is sourced from PubChem (CID 90032600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).