2,2,2-trichloroethyl 2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxybenzoate

C27H35Cl3O4 — CID 67586742

IUPAC2,2,2-trichloroethyl 2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxybenzoate
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)Oc1ccccc1C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C27H35Cl3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-25(31)34-24-20-18-17-19-23(24)26(32)33-22-27(28,29)30/h6-7,9-10,12-13,17-20H,2-5,8,11,14-16,21-22H2,1H3/b7-6-,10-9-,13-12-
InChIKeyNODIELVFNMUIJY-QNEBEIHSSA-N
MW529.93 g/mol
LogP8.71
Rot. Bonds16

About 2,2,2-trichloroethyl 2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxybenzoate

2,2,2-trichloroethyl 2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxybenzoate (PubChem CID 67586742) has the molecular formula C27H35Cl3O4 and a molecular weight of 529.93 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxybenzoate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxybenzoate
PubChem CID67586742
Molecular FormulaC27H35Cl3O4
Molecular Weight529.93 g/mol
Exact Mass528.16
IUPAC Name2,2,2-trichloroethyl 2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxybenzoate
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)Oc1ccccc1C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C27H35Cl3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-25(31)34-24-20-18-17-19-23(24)26(32)33-22-27(28,29)30/h6-7,9-10,12-13,17-20H,2-5,8,11,14-16,21-22H2,1H3/b7-6-,10-9-,13-12-
InChIKeyNODIELVFNMUIJY-QNEBEIHSSA-N
XLogP8.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.93
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-chlorophenyl) (Z)-octadec-9-enoate
CID 70379833
2-nonanoyloxybenzenecarboperoxoic acid
CID 141006695
dodecanoyl 2-dodecanoyloxybenzoate
CID 57293132
2-hexadecanoyloxybenzoic acid;2-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxybenzoic acid;2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxybenzoic acid;2-[(9Z,11E)-octadeca-9,11-dienoyl]oxybenzoic acid;2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybenzoic acid;2-octadecanoyloxybenzoic acid;2-[(9Z,12Z,15E)-octadeca-9,12,15-trienoyl]oxybenzoic acid;2-[(Z)-octadec-9-enoyl]oxybenzoic acid;2-[(4E,7E,10E,13E,16E,19E)-tricosa-4,7,10,13,16,19-hexaenoyl]oxybenzoic acid
CID 159272736
[2-(2-aminoacetyl)phenyl] nonanoate
CID 18971010
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
(2-benzoylperoxycarbonylphenyl) heptanoate
CID 53245008
icosa-5,8,11,14-tetraenoyl 2-methylsulfanylbenzoate
CID 173278010
benzyl (9Z,12Z)-octadeca-9,12-dienoate
CID 5368290
[2-[2-[2-(2-nonanoyloxybenzoyl)benzoyl]peroxycarbonylbenzoyl]phenyl] nonanoate
CID 87310604
dodecyl 2-propanoyloxybenzoate
CID 173224376

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxybenzoate?
The IUPAC name of 2,2,2-trichloroethyl 2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxybenzoate (CID 67586742) is 2,2,2-trichloroethyl 2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxybenzoate.
What is the SMILES notation for 2,2,2-trichloroethyl 2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxybenzoate?
The canonical SMILES for 2,2,2-trichloroethyl 2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxybenzoate is CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)Oc1ccccc1C(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl 2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxybenzoate?
The InChIKey is NODIELVFNMUIJY-QNEBEIHSSA-N. The full InChI is InChI=1S/C27H35Cl3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-25(31)34-24-20-18-17-19-23(24)26(32)33-22-27(28,29)30/h6-7,9-10,12-13,17-20H,2-5,8,11,14-16,21-22H2,1H3/b7-6-,10-9-,13-12-.
What are the key properties of 2,2,2-trichloroethyl 2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxybenzoate?
2,2,2-trichloroethyl 2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxybenzoate has a molecular weight of 529.93 g/mol, XLogP of 8.71, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl 2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxybenzoate is sourced from PubChem (CID 67586742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).