methyl (Z)-2-methylideneoctadec-9-enoate

C20H36O2 — CID 88735590

IUPACmethyl (Z)-2-methylideneoctadec-9-enoate
SMILESC=C(CCCCCC/C=C\CCCCCCCC)C(=O)OC
InChIInChI=1S/C20H36O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)20(21)22-3/h11-12H,2,4-10,13-18H2,1,3H3/b12-11-
InChIKeyRBXPYILPTMUIGQ-QXMHVHEDSA-N
MW308.51 g/mol
LogP6.36
Rot. Bonds15

About methyl (Z)-2-methylideneoctadec-9-enoate

methyl (Z)-2-methylideneoctadec-9-enoate (PubChem CID 88735590) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is methyl (Z)-2-methylideneoctadec-9-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-methylideneoctadec-9-enoate
PubChem CID88735590
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Namemethyl (Z)-2-methylideneoctadec-9-enoate
SMILESC=C(CCCCCC/C=C\CCCCCCCC)C(=O)OC
InChIInChI=1S/C20H36O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)20(21)22-3/h11-12H,2,4-10,13-18H2,1,3H3/b12-11-
InChIKeyRBXPYILPTMUIGQ-QXMHVHEDSA-N
XLogP6.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 56.36
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)-2-methylideneicos-11-enamide
CID 87373212
2-(carbamoylamino)ethyl (Z)-2-methylidenehenicos-12-enoate
CID 88523460
methyl (E)-octadec-7-enoate
CID 5364440
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (E)-octadec-12-enoate
CID 5364503
methyl (9S,10S)-9,10-dibromo-2-methylideneoctadecanoate
CID 129383075
methyl (9R,10S)-9,10-dibromo-2-methylideneoctadecanoate
CID 129383073
methyl (Z)-octadec-9-enoate;phosphane
CID 175307960
2-methylidenetetradecanoyl 2-methylidenetetradecanoate
CID 175288875

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-methylideneoctadec-9-enoate?
The IUPAC name of methyl (Z)-2-methylideneoctadec-9-enoate (CID 88735590) is methyl (Z)-2-methylideneoctadec-9-enoate.
What is the SMILES notation for methyl (Z)-2-methylideneoctadec-9-enoate?
The canonical SMILES for methyl (Z)-2-methylideneoctadec-9-enoate is C=C(CCCCCC/C=C\CCCCCCCC)C(=O)OC.
What is the InChIKey of methyl (Z)-2-methylideneoctadec-9-enoate?
The InChIKey is RBXPYILPTMUIGQ-QXMHVHEDSA-N. The full InChI is InChI=1S/C20H36O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)20(21)22-3/h11-12H,2,4-10,13-18H2,1,3H3/b12-11-.
What are the key properties of methyl (Z)-2-methylideneoctadec-9-enoate?
methyl (Z)-2-methylideneoctadec-9-enoate has a molecular weight of 308.51 g/mol, XLogP of 6.36, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-methylideneoctadec-9-enoate is sourced from PubChem (CID 88735590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).