[(9Z,12Z)-octadeca-9,12-dienyl] 2-methylprop-2-enoate

C22H38O2 — CID 86733419

IUPAC[(9Z,12Z)-octadeca-9,12-dienyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C22H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(23)21(2)3/h8-9,11-12H,2,4-7,10,13-20H2,1,3H3/b9-8-,12-11-
InChIKeyYFEDUIROCRGMGU-MURFETPASA-N
MW334.54 g/mol
LogP6.92
Rot. Bonds16

About [(9Z,12Z)-octadeca-9,12-dienyl] 2-methylprop-2-enoate

[(9Z,12Z)-octadeca-9,12-dienyl] 2-methylprop-2-enoate (PubChem CID 86733419) has the molecular formula C22H38O2 and a molecular weight of 334.54 g/mol. Its IUPAC name is [(9Z,12Z)-octadeca-9,12-dienyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(9Z,12Z)-octadeca-9,12-dienyl] 2-methylprop-2-enoate
PubChem CID86733419
Molecular FormulaC22H38O2
Molecular Weight334.54 g/mol
Exact Mass334.29
IUPAC Name[(9Z,12Z)-octadeca-9,12-dienyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C22H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(23)21(2)3/h8-9,11-12H,2,4-7,10,13-20H2,1,3H3/b9-8-,12-11-
InChIKeyYFEDUIROCRGMGU-MURFETPASA-N
XLogP6.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.54
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-octadec-9-enyl] 2-methylprop-2-enoate
CID 6436390
[(Z)-19-oxotetratriacont-9-enyl] 2-methylprop-2-enoate
CID 141330301
2-octadec-9-enoxyethyl 2-methylprop-2-enoate
CID 90778770
octatetracontyl 2-methylprop-2-enoate
CID 141233444
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
[(9Z,12E)-octadeca-9,12-dienyl] acetate
CID 124514536
methane;tridecyl 2-methylprop-2-enoate
CID 174863529
methane;nonyl 2-methylprop-2-enoate
CID 174847930
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
[(5E,8Z,11E,14E)-icosa-5,8,11,14-tetraenyl] acetate
CID 124937607

Frequently Asked Questions

What is the IUPAC name of [(9Z,12Z)-octadeca-9,12-dienyl] 2-methylprop-2-enoate?
The IUPAC name of [(9Z,12Z)-octadeca-9,12-dienyl] 2-methylprop-2-enoate (CID 86733419) is [(9Z,12Z)-octadeca-9,12-dienyl] 2-methylprop-2-enoate.
What is the SMILES notation for [(9Z,12Z)-octadeca-9,12-dienyl] 2-methylprop-2-enoate?
The canonical SMILES for [(9Z,12Z)-octadeca-9,12-dienyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of [(9Z,12Z)-octadeca-9,12-dienyl] 2-methylprop-2-enoate?
The InChIKey is YFEDUIROCRGMGU-MURFETPASA-N. The full InChI is InChI=1S/C22H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(23)21(2)3/h8-9,11-12H,2,4-7,10,13-20H2,1,3H3/b9-8-,12-11-.
What are the key properties of [(9Z,12Z)-octadeca-9,12-dienyl] 2-methylprop-2-enoate?
[(9Z,12Z)-octadeca-9,12-dienyl] 2-methylprop-2-enoate has a molecular weight of 334.54 g/mol, XLogP of 6.92, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(9Z,12Z)-octadeca-9,12-dienyl] 2-methylprop-2-enoate is sourced from PubChem (CID 86733419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).