ethyl 3-decyltridec-2-enoate

C25H48O2 — CID 170650468

IUPACethyl 3-decyltridec-2-enoate
SMILESCCCCCCCCCCC(=CC(=O)OCC)CCCCCCCCCC
InChIInChI=1S/C25H48O2/c1-4-7-9-11-13-15-17-19-21-24(23-25(26)27-6-3)22-20-18-16-14-12-10-8-5-2/h23H,4-22H2,1-3H3
InChIKeyQVTSNFXKTIQUCE-UHFFFAOYSA-N
MW380.66 g/mol
LogP8.54
Rot. Bonds20

About ethyl 3-decyltridec-2-enoate

ethyl 3-decyltridec-2-enoate (PubChem CID 170650468) has the molecular formula C25H48O2 and a molecular weight of 380.66 g/mol. Its IUPAC name is ethyl 3-decyltridec-2-enoate.

Molecular Properties

Compound Nameethyl 3-decyltridec-2-enoate
PubChem CID170650468
Molecular FormulaC25H48O2
Molecular Weight380.66 g/mol
Exact Mass380.37
IUPAC Nameethyl 3-decyltridec-2-enoate
SMILESCCCCCCCCCCC(=CC(=O)OCC)CCCCCCCCCC
InChIInChI=1S/C25H48O2/c1-4-7-9-11-13-15-17-19-21-24(23-25(26)27-6-3)22-20-18-16-14-12-10-8-5-2/h23H,4-22H2,1-3H3
InChIKeyQVTSNFXKTIQUCE-UHFFFAOYSA-N
XLogP8.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.66
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-pentyloct-2-enoate
CID 13147032
ethyl (Z)-3-methylundec-2-enoate
CID 89095878
diethyl (Z)-2-decylbut-2-enedioate
CID 12644247
6-hydroxyhexyl 3-decyltridec-2-enoate
CID 150525862
5-bromopentyl 3-hexylnon-2-enoate
CID 176810818
6-bromohexyl (E)-3-pentylundec-2-enoate
CID 170163079
6-bromohexyl 3-octylundec-2-enoate
CID 176810758
11-bromoundecyl (Z)-3-propyltridec-2-enoate
CID 170162112
(E)-3-heptylundec-2-enoic acid
CID 176810825
ethyl (Z)-3-(1-hydroxybutyl)tridec-2-enoate
CID 10086902
ethyl 3-(1-hydroxybutyl)tridec-2-enoate
CID 10348526
7-[3-hydroxypropyl-[7-[(E)-3-pentyltridec-2-enoyl]oxyheptyl]amino]heptyl (E)-3-pentyltridec-2-enoate
CID 176810769

Frequently Asked Questions

What is the IUPAC name of ethyl 3-decyltridec-2-enoate?
The IUPAC name of ethyl 3-decyltridec-2-enoate (CID 170650468) is ethyl 3-decyltridec-2-enoate.
What is the SMILES notation for ethyl 3-decyltridec-2-enoate?
The canonical SMILES for ethyl 3-decyltridec-2-enoate is CCCCCCCCCCC(=CC(=O)OCC)CCCCCCCCCC.
What is the InChIKey of ethyl 3-decyltridec-2-enoate?
The InChIKey is QVTSNFXKTIQUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O2/c1-4-7-9-11-13-15-17-19-21-24(23-25(26)27-6-3)22-20-18-16-14-12-10-8-5-2/h23H,4-22H2,1-3H3.
What are the key properties of ethyl 3-decyltridec-2-enoate?
ethyl 3-decyltridec-2-enoate has a molecular weight of 380.66 g/mol, XLogP of 8.54, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-decyltridec-2-enoate is sourced from PubChem (CID 170650468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).