[(E)-2-ethylhex-1-enyl] (Z)-octadec-9-enoate

C26H48O2 — CID 102127431

IUPAC[(E)-2-ethylhex-1-enyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O/C=C(\CC)CCCC
InChIInChI=1S/C26H48O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(27)28-24-25(6-3)22-8-5-2/h14-15,24H,4-13,16-23H2,1-3H3/b15-14-,25-24+
InChIKeyLPPXXTDVPRDRQD-NPSHAVKYSA-N
MW392.67 g/mol
LogP9.05
Rot. Bonds20

About [(E)-2-ethylhex-1-enyl] (Z)-octadec-9-enoate

[(E)-2-ethylhex-1-enyl] (Z)-octadec-9-enoate (PubChem CID 102127431) has the molecular formula C26H48O2 and a molecular weight of 392.67 g/mol. Its IUPAC name is [(E)-2-ethylhex-1-enyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[(E)-2-ethylhex-1-enyl] (Z)-octadec-9-enoate
PubChem CID102127431
Molecular FormulaC26H48O2
Molecular Weight392.67 g/mol
Exact Mass392.37
IUPAC Name[(E)-2-ethylhex-1-enyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O/C=C(\CC)CCCC
InChIInChI=1S/C26H48O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(27)28-24-25(6-3)22-8-5-2/h14-15,24H,4-13,16-23H2,1-3H3/b15-14-,25-24+
InChIKeyLPPXXTDVPRDRQD-NPSHAVKYSA-N
XLogP9.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.67
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004
hexadecanoyl octadec-9-enoate
CID 54275429
[(Z)-hexadec-9-enoyl] hexadec-9-enoate
CID 173136221
tetracos-1-enyl (Z)-octadec-9-enoate
CID 174158582
azane;[(Z)-octadec-9-enoyl] octadec-9-enoate
CID 134587557
cadmium;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 174884194
2-methyl-3-[(9E,12E)-octadeca-9,12-dienoyl]oxyprop-2-enoic acid
CID 173046309
undec-1-enyl pentanoate
CID 150139235
octadec-1-enyl tetradecanoate
CID 71417711
docos-1-enyl tetradecanoate
CID 141143815
disodium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 173022555
dilithium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 174850979

Frequently Asked Questions

What is the IUPAC name of [(E)-2-ethylhex-1-enyl] (Z)-octadec-9-enoate?
The IUPAC name of [(E)-2-ethylhex-1-enyl] (Z)-octadec-9-enoate (CID 102127431) is [(E)-2-ethylhex-1-enyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [(E)-2-ethylhex-1-enyl] (Z)-octadec-9-enoate?
The canonical SMILES for [(E)-2-ethylhex-1-enyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)O/C=C(\CC)CCCC.
What is the InChIKey of [(E)-2-ethylhex-1-enyl] (Z)-octadec-9-enoate?
The InChIKey is LPPXXTDVPRDRQD-NPSHAVKYSA-N. The full InChI is InChI=1S/C26H48O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(27)28-24-25(6-3)22-8-5-2/h14-15,24H,4-13,16-23H2,1-3H3/b15-14-,25-24+.
What are the key properties of [(E)-2-ethylhex-1-enyl] (Z)-octadec-9-enoate?
[(E)-2-ethylhex-1-enyl] (Z)-octadec-9-enoate has a molecular weight of 392.67 g/mol, XLogP of 9.05, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-ethylhex-1-enyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 102127431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).