1-[4-(4-undecoxyphenyl)phenoxy]propan-2-yl pentanoate

C31H46O4 — CID 19823077

IUPAC1-[4-(4-undecoxyphenyl)phenoxy]propan-2-yl pentanoate
SMILESCCCCCCCCCCCOc1ccc(-c2ccc(OCC(C)OC(=O)CCCC)cc2)cc1
InChIInChI=1S/C31H46O4/c1-4-6-8-9-10-11-12-13-14-24-33-29-20-16-27(17-21-29)28-18-22-30(23-19-28)34-25-26(3)35-31(32)15-7-5-2/h16-23,26H,4-15,24-25H2,1-3H3
InChIKeyCOTCTXVZLKVQOH-UHFFFAOYSA-N
MW482.71 g/mol
LogP8.76
Rot. Bonds19

About 1-[4-(4-undecoxyphenyl)phenoxy]propan-2-yl pentanoate

1-[4-(4-undecoxyphenyl)phenoxy]propan-2-yl pentanoate (PubChem CID 19823077) has the molecular formula C31H46O4 and a molecular weight of 482.71 g/mol. Its IUPAC name is 1-[4-(4-undecoxyphenyl)phenoxy]propan-2-yl pentanoate.

Molecular Properties

Compound Name1-[4-(4-undecoxyphenyl)phenoxy]propan-2-yl pentanoate
PubChem CID19823077
Molecular FormulaC31H46O4
Molecular Weight482.71 g/mol
Exact Mass482.34
IUPAC Name1-[4-(4-undecoxyphenyl)phenoxy]propan-2-yl pentanoate
SMILESCCCCCCCCCCCOc1ccc(-c2ccc(OCC(C)OC(=O)CCCC)cc2)cc1
InChIInChI=1S/C31H46O4/c1-4-6-8-9-10-11-12-13-14-24-33-29-20-16-27(17-21-29)28-18-22-30(23-19-28)34-25-26(3)35-31(32)15-7-5-2/h16-23,26H,4-15,24-25H2,1-3H3
InChIKeyCOTCTXVZLKVQOH-UHFFFAOYSA-N
XLogP8.76
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.71
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-(4-tridecoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl pentanoate
CID 19866142
3-[4-[(2S)-2-heptanoyloxypropoxy]phenyl]-4-(4-octoxyphenyl)benzoic acid
CID 18646103
1-[4-(4-nonoxyphenyl)phenyl]ethyl pentanoate
CID 139693790
1-[4-(4-pentoxyphenyl)phenyl]ethyl dodecanoate
CID 139693483
1-[4-(4-tridecoxyphenyl)phenyl]ethyl undecanoate
CID 139693507
1-[4-(4-octoxyphenyl)phenyl]ethyl hexanoate
CID 14323892
1-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl pentanoate
CID 19866159
1-[4-(4-butoxyphenyl)phenyl]ethyl tridecanoate
CID 139693676
1-[4-(4-butoxyphenyl)phenyl]ethyl dodecanoate
CID 139694035
1-[4-[2-(4-undecylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl hexanoate
CID 19866150
1-methoxypropan-2-yl 4-(4-hexoxyphenyl)benzoate
CID 19742305
[4-(2-pentanoyloxypropanoyl)phenyl] 4-(4-octoxyphenyl)benzoate
CID 19810040

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-undecoxyphenyl)phenoxy]propan-2-yl pentanoate?
The IUPAC name of 1-[4-(4-undecoxyphenyl)phenoxy]propan-2-yl pentanoate (CID 19823077) is 1-[4-(4-undecoxyphenyl)phenoxy]propan-2-yl pentanoate.
What is the SMILES notation for 1-[4-(4-undecoxyphenyl)phenoxy]propan-2-yl pentanoate?
The canonical SMILES for 1-[4-(4-undecoxyphenyl)phenoxy]propan-2-yl pentanoate is CCCCCCCCCCCOc1ccc(-c2ccc(OCC(C)OC(=O)CCCC)cc2)cc1.
What is the InChIKey of 1-[4-(4-undecoxyphenyl)phenoxy]propan-2-yl pentanoate?
The InChIKey is COTCTXVZLKVQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O4/c1-4-6-8-9-10-11-12-13-14-24-33-29-20-16-27(17-21-29)28-18-22-30(23-19-28)34-25-26(3)35-31(32)15-7-5-2/h16-23,26H,4-15,24-25H2,1-3H3.
What are the key properties of 1-[4-(4-undecoxyphenyl)phenoxy]propan-2-yl pentanoate?
1-[4-(4-undecoxyphenyl)phenoxy]propan-2-yl pentanoate has a molecular weight of 482.71 g/mol, XLogP of 8.76, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-undecoxyphenyl)phenoxy]propan-2-yl pentanoate is sourced from PubChem (CID 19823077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).