2-(dimethylamino)ethyl 3-chloro-2-methylideneoctadecanoate

C23H44ClNO2 — CID 87989677

IUPAC2-(dimethylamino)ethyl 3-chloro-2-methylideneoctadecanoate
SMILESC=C(C(=O)OCCN(C)C)C(Cl)CCCCCCCCCCCCCCC
InChIInChI=1S/C23H44ClNO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(24)21(2)23(26)27-20-19-25(3)4/h22H,2,5-20H2,1,3-4H3
InChIKeyZUBMQAKSPHMDIF-UHFFFAOYSA-N
MW402.06 g/mol
LogP6.74
Rot. Bonds19

About 2-(dimethylamino)ethyl 3-chloro-2-methylideneoctadecanoate

2-(dimethylamino)ethyl 3-chloro-2-methylideneoctadecanoate (PubChem CID 87989677) has the molecular formula C23H44ClNO2 and a molecular weight of 402.06 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 3-chloro-2-methylideneoctadecanoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 3-chloro-2-methylideneoctadecanoate
PubChem CID87989677
Molecular FormulaC23H44ClNO2
Molecular Weight402.06 g/mol
Exact Mass401.31
IUPAC Name2-(dimethylamino)ethyl 3-chloro-2-methylideneoctadecanoate
SMILESC=C(C(=O)OCCN(C)C)C(Cl)CCCCCCCCCCCCCCC
InChIInChI=1S/C23H44ClNO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(24)21(2)23(26)27-20-19-25(3)4/h22H,2,5-20H2,1,3-4H3
InChIKeyZUBMQAKSPHMDIF-UHFFFAOYSA-N
XLogP6.74
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.06
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-chlorotetradecane;2-(dimethylamino)ethyl 2-methylprop-2-enoate
CID 87743568
butyl 2-methylprop-2-enoate;2-(dimethylamino)ethyl 2-methylprop-2-enoate
CID 87280234
2-(dimethylamino)ethyl hexadecyl carbonate
CID 71418420
2-(dimethylamino)ethyl 2-methylprop-2-enoate;octyl nitrite
CID 174810218
2-(dimethylamino)ethyl hexadecyl carbonate;hydrochloride
CID 71418419
octyl 3-methyl-2-methylidenebutanoate
CID 139998259
octyl 3-hydroxy-2-methylidenehexanoate
CID 57117577
3-chloro-N,N-dimethyldecan-1-amine;2-methylprop-2-enoic acid
CID 87473961
3-(dimethylamino)propyl 2-butyloctanoate
CID 139372197
chloromethyl 2-chlorodecanoate
CID 543259
4-O-[2-(dimethylamino)ethyl] 1-O-hexyl (E)-but-2-enedioate
CID 91693812
4-O-[2-(dimethylamino)ethyl] 1-O-octyl (E)-but-2-enedioate
CID 91693814

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 3-chloro-2-methylideneoctadecanoate?
The IUPAC name of 2-(dimethylamino)ethyl 3-chloro-2-methylideneoctadecanoate (CID 87989677) is 2-(dimethylamino)ethyl 3-chloro-2-methylideneoctadecanoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 3-chloro-2-methylideneoctadecanoate?
The canonical SMILES for 2-(dimethylamino)ethyl 3-chloro-2-methylideneoctadecanoate is C=C(C(=O)OCCN(C)C)C(Cl)CCCCCCCCCCCCCCC.
What is the InChIKey of 2-(dimethylamino)ethyl 3-chloro-2-methylideneoctadecanoate?
The InChIKey is ZUBMQAKSPHMDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44ClNO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(24)21(2)23(26)27-20-19-25(3)4/h22H,2,5-20H2,1,3-4H3.
What are the key properties of 2-(dimethylamino)ethyl 3-chloro-2-methylideneoctadecanoate?
2-(dimethylamino)ethyl 3-chloro-2-methylideneoctadecanoate has a molecular weight of 402.06 g/mol, XLogP of 6.74, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 3-chloro-2-methylideneoctadecanoate is sourced from PubChem (CID 87989677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).