octadecyl 2-ethylideneicosanoate

C40H78O2 — CID 174753193

IUPACoctadecyl 2-ethylideneicosanoate
SMILESCC=C(CCCCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H78O2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(6-3)40(41)42-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h6H,4-5,7-38H2,1-3H3
InChIKeyASNLTEMSQRJCGX-UHFFFAOYSA-N
MW591.06 g/mol
LogP14.39
Rot. Bonds35

About octadecyl 2-ethylideneicosanoate

octadecyl 2-ethylideneicosanoate (PubChem CID 174753193) has the molecular formula C40H78O2 and a molecular weight of 591.06 g/mol. Its IUPAC name is octadecyl 2-ethylideneicosanoate.

Molecular Properties

Compound Nameoctadecyl 2-ethylideneicosanoate
PubChem CID174753193
Molecular FormulaC40H78O2
Molecular Weight591.06 g/mol
Exact Mass590.60
IUPAC Nameoctadecyl 2-ethylideneicosanoate
SMILESCC=C(CCCCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H78O2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(6-3)40(41)42-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h6H,4-5,7-38H2,1-3H3
InChIKeyASNLTEMSQRJCGX-UHFFFAOYSA-N
XLogP14.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.06
LogP ≤ 514.39
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

heptyl 2-ethylidenepentanoate
CID 175046581
decyl (E)-2-ethylbut-2-enoate
CID 164546681
1-O-dodecyl 4-O-hexadecyl 2-hexadecylbut-2-enedioate
CID 173374288
dodecyl 2-pentylidenedecanoate
CID 173439479
2-decoxycarbonyloct-1-enyl tetradecanoate
CID 174660298
ditridecyl oxalate
CID 18377796
octyl 2-butylpentadec-2-enoate
CID 57047688
dioctyl 2-hexyl-3-pentylbut-2-enedioate
CID 173381327
dioctyl 2-heptyl-3-octylbut-2-enedioate
CID 173381356
dioctyl (Z)-2,3-dioctylbut-2-enedioate;stannane
CID 173164336
hexadecyl 2-oxooctanoate
CID 145051782
dioctyl 2-butyl-3-pentylbut-2-enedioate
CID 173381305

Frequently Asked Questions

What is the IUPAC name of octadecyl 2-ethylideneicosanoate?
The IUPAC name of octadecyl 2-ethylideneicosanoate (CID 174753193) is octadecyl 2-ethylideneicosanoate.
What is the SMILES notation for octadecyl 2-ethylideneicosanoate?
The canonical SMILES for octadecyl 2-ethylideneicosanoate is CC=C(CCCCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of octadecyl 2-ethylideneicosanoate?
The InChIKey is ASNLTEMSQRJCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78O2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(6-3)40(41)42-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h6H,4-5,7-38H2,1-3H3.
What are the key properties of octadecyl 2-ethylideneicosanoate?
octadecyl 2-ethylideneicosanoate has a molecular weight of 591.06 g/mol, XLogP of 14.39, 35 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-ethylideneicosanoate is sourced from PubChem (CID 174753193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).