[4-(4-propylheptyl)phenyl] octadec-9-enoate

C34H58O2 — CID 169268668

IUPAC[4-(4-propylheptyl)phenyl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)Oc1ccc(CCCC(CCC)CCC)cc1
InChIInChI=1S/C34H58O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-34(35)36-33-29-27-32(28-30-33)25-21-24-31(22-5-2)23-6-3/h13-14,27-31H,4-12,15-26H2,1-3H3
InChIKeyFAIFKOJXHQJXBT-UHFFFAOYSA-N
MW498.84 g/mol
LogP11.17
Rot. Bonds24

About [4-(4-propylheptyl)phenyl] octadec-9-enoate

[4-(4-propylheptyl)phenyl] octadec-9-enoate (PubChem CID 169268668) has the molecular formula C34H58O2 and a molecular weight of 498.84 g/mol. Its IUPAC name is [4-(4-propylheptyl)phenyl] octadec-9-enoate.

Molecular Properties

Compound Name[4-(4-propylheptyl)phenyl] octadec-9-enoate
PubChem CID169268668
Molecular FormulaC34H58O2
Molecular Weight498.84 g/mol
Exact Mass498.44
IUPAC Name[4-(4-propylheptyl)phenyl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)Oc1ccc(CCCC(CCC)CCC)cc1
InChIInChI=1S/C34H58O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-34(35)36-33-29-27-32(28-30-33)25-21-24-31(22-5-2)23-6-3/h13-14,27-31H,4-12,15-26H2,1-3H3
InChIKeyFAIFKOJXHQJXBT-UHFFFAOYSA-N
XLogP11.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.84
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(Z)-octadec-9-enoyl]oxyphenyl]ethyl (Z)-octadec-9-enoate
CID 10218921
(4-hexadecylphenyl) dodecanoate
CID 70230954
2-amino-3-[4-[(Z)-octadec-9-enoyl]oxyphenyl]propanoic acid
CID 174987369
[4-(hydroxymethyl)phenyl] undecanoate
CID 167515185
[4-[2-[3,5-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]ethenyl]phenyl] (Z)-octadec-9-enoate
CID 173073065
(4-hexyl-3-hydroxyphenyl) (Z)-octadec-9-enoate
CID 68852300
(4-octadecylphenyl) 6-bis[[6-(4-octadecylphenoxy)-6-oxohexyl]sulfanyl]phosphanylsulfanylhexanoate
CID 21446658
bis(2-propylheptyl) (E)-octadec-9-enedioate
CID 138606759
tris((4-octylphenyl) butanoate);tris(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 173455063
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
(4-hexanoyloxyphenyl) 6-methylheptanoate
CID 90025283

Frequently Asked Questions

What is the IUPAC name of [4-(4-propylheptyl)phenyl] octadec-9-enoate?
The IUPAC name of [4-(4-propylheptyl)phenyl] octadec-9-enoate (CID 169268668) is [4-(4-propylheptyl)phenyl] octadec-9-enoate.
What is the SMILES notation for [4-(4-propylheptyl)phenyl] octadec-9-enoate?
The canonical SMILES for [4-(4-propylheptyl)phenyl] octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)Oc1ccc(CCCC(CCC)CCC)cc1.
What is the InChIKey of [4-(4-propylheptyl)phenyl] octadec-9-enoate?
The InChIKey is FAIFKOJXHQJXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H58O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-34(35)36-33-29-27-32(28-30-33)25-21-24-31(22-5-2)23-6-3/h13-14,27-31H,4-12,15-26H2,1-3H3.
What are the key properties of [4-(4-propylheptyl)phenyl] octadec-9-enoate?
[4-(4-propylheptyl)phenyl] octadec-9-enoate has a molecular weight of 498.84 g/mol, XLogP of 11.17, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-propylheptyl)phenyl] octadec-9-enoate is sourced from PubChem (CID 169268668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).