methyl (Z)-10-fluoro-14-(oxan-2-yloxy)tetradec-10-en-12-ynoate

C20H31FO4 — CID 102271112

IUPACmethyl (Z)-10-fluoro-14-(oxan-2-yloxy)tetradec-10-en-12-ynoate
SMILESCOC(=O)CCCCCCCC/C(F)=C/C#CCOC1CCCCO1
InChIInChI=1S/C20H31FO4/c1-23-19(22)14-7-5-3-2-4-6-12-18(21)13-8-10-16-24-20-15-9-11-17-25-20/h13,20H,2-7,9,11-12,14-17H2,1H3/b18-13-
InChIKeyDZALRSKJRDDVHU-AQTBWJFISA-N
MW354.46 g/mol
LogP4.68
Rot. Bonds11

About methyl (Z)-10-fluoro-14-(oxan-2-yloxy)tetradec-10-en-12-ynoate

methyl (Z)-10-fluoro-14-(oxan-2-yloxy)tetradec-10-en-12-ynoate (PubChem CID 102271112) has the molecular formula C20H31FO4 and a molecular weight of 354.46 g/mol. Its IUPAC name is methyl (Z)-10-fluoro-14-(oxan-2-yloxy)tetradec-10-en-12-ynoate.

Molecular Properties

Compound Namemethyl (Z)-10-fluoro-14-(oxan-2-yloxy)tetradec-10-en-12-ynoate
PubChem CID102271112
Molecular FormulaC20H31FO4
Molecular Weight354.46 g/mol
Exact Mass354.22
IUPAC Namemethyl (Z)-10-fluoro-14-(oxan-2-yloxy)tetradec-10-en-12-ynoate
SMILESCOC(=O)CCCCCCCC/C(F)=C/C#CCOC1CCCCO1
InChIInChI=1S/C20H31FO4/c1-23-19(22)14-7-5-3-2-4-6-12-18(21)13-8-10-16-24-20-15-9-11-17-25-20/h13,20H,2-7,9,11-12,14-17H2,1H3/b18-13-
InChIKeyDZALRSKJRDDVHU-AQTBWJFISA-N
XLogP4.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-10-(oxan-2-yloxy)dec-7-enoate
CID 102355071
ethyl (E)-10-(oxan-2-yloxy)undec-7-enoate
CID 134905044
ethyl (E)-8-methyl-11-(oxan-2-yloxy)undec-7-enoate
CID 134979779
methyl (E)-10-fluoro-14-(oxan-2-yloxy)tetradec-10-en-12-ynoate
CID 101110845
Tetrahydropyran-2-yl Z,Z-8,10-dodecadienoate
CID 5367913
Tetrahydropyran Z-10-dodecenoate
CID 5367971
methyl (Z)-18-(oxan-2-yloxy)octadec-9-enoate
CID 11502142
(Z)-16-(oxan-2-yloxy)hexadec-11-enoic acid
CID 53309256
4-(Oxan-2-yloxy)butyl octadec-9-enoate
CID 53834682
(Z)-9-octadecenoic acid 4-[(tetrahydro-2H-pyran-2-yl)oxy]butyl ester
CID 67857132
16-(Oxan-2-yloxy)hexadec-11-enoic acid
CID 76006142
methyl (6Z,15Z)-20-(oxan-2-yloxy)icosa-6,15-dienoate
CID 130408274

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-10-fluoro-14-(oxan-2-yloxy)tetradec-10-en-12-ynoate?
The IUPAC name of methyl (Z)-10-fluoro-14-(oxan-2-yloxy)tetradec-10-en-12-ynoate (CID 102271112) is methyl (Z)-10-fluoro-14-(oxan-2-yloxy)tetradec-10-en-12-ynoate.
What is the SMILES notation for methyl (Z)-10-fluoro-14-(oxan-2-yloxy)tetradec-10-en-12-ynoate?
The canonical SMILES for methyl (Z)-10-fluoro-14-(oxan-2-yloxy)tetradec-10-en-12-ynoate is COC(=O)CCCCCCCC/C(F)=C/C#CCOC1CCCCO1.
What is the InChIKey of methyl (Z)-10-fluoro-14-(oxan-2-yloxy)tetradec-10-en-12-ynoate?
The InChIKey is DZALRSKJRDDVHU-AQTBWJFISA-N. The full InChI is InChI=1S/C20H31FO4/c1-23-19(22)14-7-5-3-2-4-6-12-18(21)13-8-10-16-24-20-15-9-11-17-25-20/h13,20H,2-7,9,11-12,14-17H2,1H3/b18-13-.
What are the key properties of methyl (Z)-10-fluoro-14-(oxan-2-yloxy)tetradec-10-en-12-ynoate?
methyl (Z)-10-fluoro-14-(oxan-2-yloxy)tetradec-10-en-12-ynoate has a molecular weight of 354.46 g/mol, XLogP of 4.68, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-10-fluoro-14-(oxan-2-yloxy)tetradec-10-en-12-ynoate is sourced from PubChem (CID 102271112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).