(2-heptanoyloxy-4-heptoxyphenyl) heptanoate

C27H44O5 — CID 90024653

IUPAC(2-heptanoyloxy-4-heptoxyphenyl) heptanoate
SMILESCCCCCCCOc1ccc(OC(=O)CCCCCC)c(OC(=O)CCCCCC)c1
InChIInChI=1S/C27H44O5/c1-4-7-10-13-16-21-30-23-19-20-24(31-26(28)17-14-11-8-5-2)25(22-23)32-27(29)18-15-12-9-6-3/h19-20,22H,4-18,21H2,1-3H3
InChIKeySMPKBOGYIFLESE-UHFFFAOYSA-N
MW448.64 g/mol
LogP7.79
Rot. Bonds19

About (2-heptanoyloxy-4-heptoxyphenyl) heptanoate

(2-heptanoyloxy-4-heptoxyphenyl) heptanoate (PubChem CID 90024653) has the molecular formula C27H44O5 and a molecular weight of 448.64 g/mol. Its IUPAC name is (2-heptanoyloxy-4-heptoxyphenyl) heptanoate.

Molecular Properties

Compound Name(2-heptanoyloxy-4-heptoxyphenyl) heptanoate
PubChem CID90024653
Molecular FormulaC27H44O5
Molecular Weight448.64 g/mol
Exact Mass448.32
IUPAC Name(2-heptanoyloxy-4-heptoxyphenyl) heptanoate
SMILESCCCCCCCOc1ccc(OC(=O)CCCCCC)c(OC(=O)CCCCCC)c1
InChIInChI=1S/C27H44O5/c1-4-7-10-13-16-21-30-23-19-20-24(31-26(28)17-14-11-8-5-2)25(22-23)32-27(29)18-15-12-9-6-3/h19-20,22H,4-18,21H2,1-3H3
InChIKeySMPKBOGYIFLESE-UHFFFAOYSA-N
XLogP7.79
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.64
LogP ≤ 57.79
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
(4-butoxy-2-hexanoyloxyphenyl) hexanoate
CID 90031614
[4-heptoxy-2-(5-methylhexanoyloxy)phenyl] 5-methylhexanoate
CID 90032600
(4-methoxy-2-nonanoyloxyphenyl) nonanoate
CID 140675759
[4-hexoxy-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate
CID 142724577
(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
bis(3,6,7,10,11-pentapentoxytriphenylen-2-yl) dodecanedioate
CID 100981961
(2-decanoyloxy-4-methylphenyl) decanoate
CID 140675700
(4-iodo-2-nonanoyloxyphenyl) nonanoate
CID 140675688
(4-ethyl-2-nonanoyloxyphenyl) nonanoate
CID 140675670

Frequently Asked Questions

What is the IUPAC name of (2-heptanoyloxy-4-heptoxyphenyl) heptanoate?
The IUPAC name of (2-heptanoyloxy-4-heptoxyphenyl) heptanoate (CID 90024653) is (2-heptanoyloxy-4-heptoxyphenyl) heptanoate.
What is the SMILES notation for (2-heptanoyloxy-4-heptoxyphenyl) heptanoate?
The canonical SMILES for (2-heptanoyloxy-4-heptoxyphenyl) heptanoate is CCCCCCCOc1ccc(OC(=O)CCCCCC)c(OC(=O)CCCCCC)c1.
What is the InChIKey of (2-heptanoyloxy-4-heptoxyphenyl) heptanoate?
The InChIKey is SMPKBOGYIFLESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O5/c1-4-7-10-13-16-21-30-23-19-20-24(31-26(28)17-14-11-8-5-2)25(22-23)32-27(29)18-15-12-9-6-3/h19-20,22H,4-18,21H2,1-3H3.
What are the key properties of (2-heptanoyloxy-4-heptoxyphenyl) heptanoate?
(2-heptanoyloxy-4-heptoxyphenyl) heptanoate has a molecular weight of 448.64 g/mol, XLogP of 7.79, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-heptanoyloxy-4-heptoxyphenyl) heptanoate is sourced from PubChem (CID 90024653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).