(2-decanoyloxy-4-decoxyphenyl) decanoate

C36H62O5 — CID 140675721

IUPAC(2-decanoyloxy-4-decoxyphenyl) decanoate
SMILESCCCCCCCCCCOc1ccc(OC(=O)CCCCCCCCC)c(OC(=O)CCCCCCCCC)c1
InChIInChI=1S/C36H62O5/c1-4-7-10-13-16-19-22-25-30-39-32-28-29-33(40-35(37)26-23-20-17-14-11-8-5-2)34(31-32)41-36(38)27-24-21-18-15-12-9-6-3/h28-29,31H,4-27,30H2,1-3H3
InChIKeySGWOYFKCTRHVNP-UHFFFAOYSA-N
MW574.89 g/mol
LogP11.30
Rot. Bonds28

About (2-decanoyloxy-4-decoxyphenyl) decanoate

(2-decanoyloxy-4-decoxyphenyl) decanoate (PubChem CID 140675721) has the molecular formula C36H62O5 and a molecular weight of 574.89 g/mol. Its IUPAC name is (2-decanoyloxy-4-decoxyphenyl) decanoate.

Molecular Properties

Compound Name(2-decanoyloxy-4-decoxyphenyl) decanoate
PubChem CID140675721
Molecular FormulaC36H62O5
Molecular Weight574.89 g/mol
Exact Mass574.46
IUPAC Name(2-decanoyloxy-4-decoxyphenyl) decanoate
SMILESCCCCCCCCCCOc1ccc(OC(=O)CCCCCCCCC)c(OC(=O)CCCCCCCCC)c1
InChIInChI=1S/C36H62O5/c1-4-7-10-13-16-19-22-25-30-39-32-28-29-33(40-35(37)26-23-20-17-14-11-8-5-2)34(31-32)41-36(38)27-24-21-18-15-12-9-6-3/h28-29,31H,4-27,30H2,1-3H3
InChIKeySGWOYFKCTRHVNP-UHFFFAOYSA-N
XLogP11.30
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.89
LogP ≤ 511.30
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-heptanoyloxy-4-heptoxyphenyl) heptanoate
CID 90024653
(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
(2-decanoyloxy-4-methylphenyl) decanoate
CID 140675700
bis(3,6,7,10,11-pentapentoxytriphenylen-2-yl) dodecanedioate
CID 100981961
(4-iodo-2-nonanoyloxyphenyl) nonanoate
CID 140675688
(4-ethyl-2-nonanoyloxyphenyl) nonanoate
CID 140675670

Frequently Asked Questions

What is the IUPAC name of (2-decanoyloxy-4-decoxyphenyl) decanoate?
The IUPAC name of (2-decanoyloxy-4-decoxyphenyl) decanoate (CID 140675721) is (2-decanoyloxy-4-decoxyphenyl) decanoate.
What is the SMILES notation for (2-decanoyloxy-4-decoxyphenyl) decanoate?
The canonical SMILES for (2-decanoyloxy-4-decoxyphenyl) decanoate is CCCCCCCCCCOc1ccc(OC(=O)CCCCCCCCC)c(OC(=O)CCCCCCCCC)c1.
What is the InChIKey of (2-decanoyloxy-4-decoxyphenyl) decanoate?
The InChIKey is SGWOYFKCTRHVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H62O5/c1-4-7-10-13-16-19-22-25-30-39-32-28-29-33(40-35(37)26-23-20-17-14-11-8-5-2)34(31-32)41-36(38)27-24-21-18-15-12-9-6-3/h28-29,31H,4-27,30H2,1-3H3.
What are the key properties of (2-decanoyloxy-4-decoxyphenyl) decanoate?
(2-decanoyloxy-4-decoxyphenyl) decanoate has a molecular weight of 574.89 g/mol, XLogP of 11.30, 28 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-decanoyloxy-4-decoxyphenyl) decanoate is sourced from PubChem (CID 140675721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).