ethyl (Z)-2-[4-[(Z)-octadec-9-enoxy]phenyl]octadec-9-enoate

C44H76O3 — CID 67397907

IUPACethyl (Z)-2-[4-[(Z)-octadec-9-enoxy]phenyl]octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCOc1ccc(C(CCCCCC/C=C\CCCCCCCC)C(=O)OCC)cc1
InChIInChI=1S/C44H76O3/c1-4-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-40-47-42-38-36-41(37-39-42)43(44(45)46-6-3)35-33-31-29-27-25-23-20-18-16-14-12-10-8-5-2/h19-21,23,36-39,43H,4-18,22,24-35,40H2,1-3H3/b21-19-,23-20-
InChIKeyPLHXFEXFVWTSTN-XNMGEWHASA-N
MW653.09 g/mol
LogP14.40
Rot. Bonds34

About ethyl (Z)-2-[4-[(Z)-octadec-9-enoxy]phenyl]octadec-9-enoate

ethyl (Z)-2-[4-[(Z)-octadec-9-enoxy]phenyl]octadec-9-enoate (PubChem CID 67397907) has the molecular formula C44H76O3 and a molecular weight of 653.09 g/mol. Its IUPAC name is ethyl (Z)-2-[4-[(Z)-octadec-9-enoxy]phenyl]octadec-9-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-[4-[(Z)-octadec-9-enoxy]phenyl]octadec-9-enoate
PubChem CID67397907
Molecular FormulaC44H76O3
Molecular Weight653.09 g/mol
Exact Mass652.58
IUPAC Nameethyl (Z)-2-[4-[(Z)-octadec-9-enoxy]phenyl]octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCOc1ccc(C(CCCCCC/C=C\CCCCCCCC)C(=O)OCC)cc1
InChIInChI=1S/C44H76O3/c1-4-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-40-47-42-38-36-41(37-39-42)43(44(45)46-6-3)35-33-31-29-27-25-23-20-18-16-14-12-10-8-5-2/h19-21,23,36-39,43H,4-18,22,24-35,40H2,1-3H3/b21-19-,23-20-
InChIKeyPLHXFEXFVWTSTN-XNMGEWHASA-N
XLogP14.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.09
LogP ≤ 514.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-heptoxyphenyl)-2-(4-methylphenyl)acetate
CID 54086655
1,5-dibromo-2,4-bis(4-octoxyphenyl)pentan-3-one
CID 150375508
butyl 2-phenyltetradecanoate
CID 70564720
[4-[(Z)-undec-5-enoxy]phenyl] 4-[(6S)-6-methyloctoxy]benzoate
CID 67948686
(2S)-4-amino-2-(4-hexoxyphenyl)-4-oxobutanoic acid
CID 7037672
[4-[(Z)-undec-5-enoxy]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 67948233
ethyl (2R)-2-(4-aminophenyl)hexanoate
CID 124565457
methyl 4-dec-4-enoxybenzoate
CID 54171291
methyl 4-[(E)-dec-4-enoxy]benzoate
CID 18521044
4-[(Z)-octadec-9-enoxy]benzenesulfonic acid
CID 88620500
(Z)-2-(4-phenylphenyl)octadec-9-enoic acid
CID 163591600
heptyl 2-phenylhexanoate
CID 67351180

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-[4-[(Z)-octadec-9-enoxy]phenyl]octadec-9-enoate?
The IUPAC name of ethyl (Z)-2-[4-[(Z)-octadec-9-enoxy]phenyl]octadec-9-enoate (CID 67397907) is ethyl (Z)-2-[4-[(Z)-octadec-9-enoxy]phenyl]octadec-9-enoate.
What is the SMILES notation for ethyl (Z)-2-[4-[(Z)-octadec-9-enoxy]phenyl]octadec-9-enoate?
The canonical SMILES for ethyl (Z)-2-[4-[(Z)-octadec-9-enoxy]phenyl]octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCCOc1ccc(C(CCCCCC/C=C\CCCCCCCC)C(=O)OCC)cc1.
What is the InChIKey of ethyl (Z)-2-[4-[(Z)-octadec-9-enoxy]phenyl]octadec-9-enoate?
The InChIKey is PLHXFEXFVWTSTN-XNMGEWHASA-N. The full InChI is InChI=1S/C44H76O3/c1-4-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-40-47-42-38-36-41(37-39-42)43(44(45)46-6-3)35-33-31-29-27-25-23-20-18-16-14-12-10-8-5-2/h19-21,23,36-39,43H,4-18,22,24-35,40H2,1-3H3/b21-19-,23-20-.
What are the key properties of ethyl (Z)-2-[4-[(Z)-octadec-9-enoxy]phenyl]octadec-9-enoate?
ethyl (Z)-2-[4-[(Z)-octadec-9-enoxy]phenyl]octadec-9-enoate has a molecular weight of 653.09 g/mol, XLogP of 14.40, 34 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-[4-[(Z)-octadec-9-enoxy]phenyl]octadec-9-enoate is sourced from PubChem (CID 67397907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).