methyl (2Z,6E)-8-(oxan-2-yloxy)octa-2,6-dien-4-ynoate

C14H18O4 — CID 10977872

IUPACmethyl (2Z,6E)-8-(oxan-2-yloxy)octa-2,6-dien-4-ynoate
SMILESCOC(=O)/C=C\C#C/C=C/COC1CCCCO1
InChIInChI=1S/C14H18O4/c1-16-13(15)9-5-3-2-4-7-11-17-14-10-6-8-12-18-14/h4-5,7,9,14H,6,8,10-12H2,1H3/b7-4+,9-5-
InChIKeyBHRMQOJSFVMSSD-HQHVODAESA-N
MW250.29 g/mol
LogP1.82
Rot. Bonds4

About methyl (2Z,6E)-8-(oxan-2-yloxy)octa-2,6-dien-4-ynoate

methyl (2Z,6E)-8-(oxan-2-yloxy)octa-2,6-dien-4-ynoate (PubChem CID 10977872) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is methyl (2Z,6E)-8-(oxan-2-yloxy)octa-2,6-dien-4-ynoate.

Molecular Properties

Compound Namemethyl (2Z,6E)-8-(oxan-2-yloxy)octa-2,6-dien-4-ynoate
PubChem CID10977872
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namemethyl (2Z,6E)-8-(oxan-2-yloxy)octa-2,6-dien-4-ynoate
SMILESCOC(=O)/C=C\C#C/C=C/COC1CCCCO1
InChIInChI=1S/C14H18O4/c1-16-13(15)9-5-3-2-4-7-11-17-14-10-6-8-12-18-14/h4-5,7,9,14H,6,8,10-12H2,1H3/b7-4+,9-5-
InChIKeyBHRMQOJSFVMSSD-HQHVODAESA-N
XLogP1.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-4-(oxan-2-yloxy)-3-tributylstannylbut-2-enoate
CID 11081459
methyl (2E,4E)-2-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate
CID 134902146
methyl (Z,4S)-4-(oxan-2-yloxy)pent-2-enoate
CID 59560731
2-Butenoic acid, 4-(tetrahydro-2H-pyran-2-yloxy)-, methyl ester
CID 5367955
ethyl (E)-3-methyl-4-(oxan-2-yloxy)but-2-enoate
CID 11107104
methyl (E,4S)-4-methyl-5-(oxan-2-yloxy)pent-2-enoate
CID 11481583
ethyl (2E,4E,6E,8E)-10-(oxan-2-yloxy)deca-2,4,6,8-tetraenoate
CID 11483205
propan-2-yl (E)-5-(oxan-2-yloxy)pent-2-enoate
CID 14214411
methyl (E)-6-(oxan-2-yloxy)hex-2-enoate
CID 14462366
ethyl [(Z)-4-(oxan-2-yloxy)but-2-enyl] carbonate
CID 134859271
methyl (2E,6E)-6-methyl-8-(oxan-2-yloxy)octa-2,6-dienoate
CID 134972652
methyl (2E,4Z)-2-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate
CID 134993482

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,6E)-8-(oxan-2-yloxy)octa-2,6-dien-4-ynoate?
The IUPAC name of methyl (2Z,6E)-8-(oxan-2-yloxy)octa-2,6-dien-4-ynoate (CID 10977872) is methyl (2Z,6E)-8-(oxan-2-yloxy)octa-2,6-dien-4-ynoate.
What is the SMILES notation for methyl (2Z,6E)-8-(oxan-2-yloxy)octa-2,6-dien-4-ynoate?
The canonical SMILES for methyl (2Z,6E)-8-(oxan-2-yloxy)octa-2,6-dien-4-ynoate is COC(=O)/C=C\C#C/C=C/COC1CCCCO1.
What is the InChIKey of methyl (2Z,6E)-8-(oxan-2-yloxy)octa-2,6-dien-4-ynoate?
The InChIKey is BHRMQOJSFVMSSD-HQHVODAESA-N. The full InChI is InChI=1S/C14H18O4/c1-16-13(15)9-5-3-2-4-7-11-17-14-10-6-8-12-18-14/h4-5,7,9,14H,6,8,10-12H2,1H3/b7-4+,9-5-.
What are the key properties of methyl (2Z,6E)-8-(oxan-2-yloxy)octa-2,6-dien-4-ynoate?
methyl (2Z,6E)-8-(oxan-2-yloxy)octa-2,6-dien-4-ynoate has a molecular weight of 250.29 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,6E)-8-(oxan-2-yloxy)octa-2,6-dien-4-ynoate is sourced from PubChem (CID 10977872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).