[(Z)-octadec-9-enyl] 2-methylprop-2-enoate

C22H40O2 — CID 6436390

IUPAC[(Z)-octadec-9-enyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C22H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(23)21(2)3/h11-12H,2,4-10,13-20H2,1,3H3/b12-11-
InChIKeyBXOBFMUWVVHLFK-QXMHVHEDSA-N
MW336.56 g/mol
LogP7.14
Rot. Bonds17

About [(Z)-octadec-9-enyl] 2-methylprop-2-enoate

[(Z)-octadec-9-enyl] 2-methylprop-2-enoate (PubChem CID 6436390) has the molecular formula C22H40O2 and a molecular weight of 336.56 g/mol. Its IUPAC name is [(Z)-octadec-9-enyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(Z)-octadec-9-enyl] 2-methylprop-2-enoate
PubChem CID6436390
Molecular FormulaC22H40O2
Molecular Weight336.56 g/mol
Exact Mass336.30
IUPAC Name[(Z)-octadec-9-enyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C22H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(23)21(2)3/h11-12H,2,4-10,13-20H2,1,3H3/b12-11-
InChIKeyBXOBFMUWVVHLFK-QXMHVHEDSA-N
XLogP7.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.56
LogP ≤ 57.14
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

[(9Z,12Z)-octadeca-9,12-dienyl] 2-methylprop-2-enoate
CID 86733419
[(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
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
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
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
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
dodecyl 2-methylprop-2-enoate;propyl 2-methylprop-2-enoate
CID 87150170
12-octoxydodecyl 2-methylprop-2-enoate
CID 139797904

Frequently Asked Questions

What is the IUPAC name of [(Z)-octadec-9-enyl] 2-methylprop-2-enoate?
The IUPAC name of [(Z)-octadec-9-enyl] 2-methylprop-2-enoate (CID 6436390) is [(Z)-octadec-9-enyl] 2-methylprop-2-enoate.
What is the SMILES notation for [(Z)-octadec-9-enyl] 2-methylprop-2-enoate?
The canonical SMILES for [(Z)-octadec-9-enyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of [(Z)-octadec-9-enyl] 2-methylprop-2-enoate?
The InChIKey is BXOBFMUWVVHLFK-QXMHVHEDSA-N. The full InChI is InChI=1S/C22H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(23)21(2)3/h11-12H,2,4-10,13-20H2,1,3H3/b12-11-.
What are the key properties of [(Z)-octadec-9-enyl] 2-methylprop-2-enoate?
[(Z)-octadec-9-enyl] 2-methylprop-2-enoate has a molecular weight of 336.56 g/mol, XLogP of 7.14, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-octadec-9-enyl] 2-methylprop-2-enoate is sourced from PubChem (CID 6436390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).