ethyl (E,10S)-10,18-dichlorooctadec-4-enoate

C20H36Cl2O2 — CID 177417966

IUPACethyl (E,10S)-10,18-dichlorooctadec-4-enoate
SMILESCCOC(=O)CC/C=C/CCCC[C@@H](Cl)CCCCCCCCCl
InChIInChI=1S/C20H36Cl2O2/c1-2-24-20(23)17-13-9-4-3-7-11-15-19(22)16-12-8-5-6-10-14-18-21/h4,9,19H,2-3,5-8,10-18H2,1H3/b9-4+/t19-/m1/s1
InChIKeyTXVGKAQHIPLLNP-ROSSNEFBSA-N
MW379.41 g/mol
LogP7.02
Rot. Bonds17

About ethyl (E,10S)-10,18-dichlorooctadec-4-enoate

ethyl (E,10S)-10,18-dichlorooctadec-4-enoate (PubChem CID 177417966) has the molecular formula C20H36Cl2O2 and a molecular weight of 379.41 g/mol. Its IUPAC name is ethyl (E,10S)-10,18-dichlorooctadec-4-enoate.

Molecular Properties

Compound Nameethyl (E,10S)-10,18-dichlorooctadec-4-enoate
PubChem CID177417966
Molecular FormulaC20H36Cl2O2
Molecular Weight379.41 g/mol
Exact Mass378.21
IUPAC Nameethyl (E,10S)-10,18-dichlorooctadec-4-enoate
SMILESCCOC(=O)CC/C=C/CCCC[C@@H](Cl)CCCCCCCCCl
InChIInChI=1S/C20H36Cl2O2/c1-2-24-20(23)17-13-9-4-3-7-11-15-19(22)16-12-8-5-6-10-14-18-21/h4,9,19H,2-3,5-8,10-18H2,1H3/b9-4+/t19-/m1/s1
InChIKeyTXVGKAQHIPLLNP-ROSSNEFBSA-N
XLogP7.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.41
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

5-Chlorovaleric acid, undec-2-enyl ester
CID 5353034
Succinic acid, 8-chlorooctyl dec-4-en-1-yl ester
CID 91694611
Succinic acid, 2,2-dichloroethyl tetradec-3-en-1-yl ester
CID 91702879
Succinic acid, 8-chlorooctyl non-3-en-1-yl ester
CID 91712179
5-Chloropentyl oleate
CID 129805579
Methyl (E)-9,10-dichlorooctadec-12-enoate
CID 6442316
Methyl (E)-12,13-dichlorooctadec-9-enoate
CID 6442317
1-chloroethyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate
CID 21196832
Octadec-9-enyl 3-chloropropanoate
CID 53971148
1-Chloroethyl icosa-5,8,11,14,17-pentaenoate
CID 53974133
1-Chloropropyl octadeca-9,12,15-trienoate
CID 54375305
1-chloroethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 88057480

Frequently Asked Questions

What is the IUPAC name of ethyl (E,10S)-10,18-dichlorooctadec-4-enoate?
The IUPAC name of ethyl (E,10S)-10,18-dichlorooctadec-4-enoate (CID 177417966) is ethyl (E,10S)-10,18-dichlorooctadec-4-enoate.
What is the SMILES notation for ethyl (E,10S)-10,18-dichlorooctadec-4-enoate?
The canonical SMILES for ethyl (E,10S)-10,18-dichlorooctadec-4-enoate is CCOC(=O)CC/C=C/CCCC[C@@H](Cl)CCCCCCCCCl.
What is the InChIKey of ethyl (E,10S)-10,18-dichlorooctadec-4-enoate?
The InChIKey is TXVGKAQHIPLLNP-ROSSNEFBSA-N. The full InChI is InChI=1S/C20H36Cl2O2/c1-2-24-20(23)17-13-9-4-3-7-11-15-19(22)16-12-8-5-6-10-14-18-21/h4,9,19H,2-3,5-8,10-18H2,1H3/b9-4+/t19-/m1/s1.
What are the key properties of ethyl (E,10S)-10,18-dichlorooctadec-4-enoate?
ethyl (E,10S)-10,18-dichlorooctadec-4-enoate has a molecular weight of 379.41 g/mol, XLogP of 7.02, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,10S)-10,18-dichlorooctadec-4-enoate is sourced from PubChem (CID 177417966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).