methyl (Z)-7-cyclohepta-2,4,6-trien-1-yloct-5-enoate

C16H22O2 — CID 70477721

IUPACmethyl (Z)-7-cyclohepta-2,4,6-trien-1-yloct-5-enoate
SMILESCOC(=O)CCC/C=C\C(C)C1C=CC=CC=C1
InChIInChI=1S/C16H22O2/c1-14(15-11-7-3-4-8-12-15)10-6-5-9-13-16(17)18-2/h3-4,6-8,10-12,14-15H,5,9,13H2,1-2H3/b10-6-
InChIKeyVQHUZYZPSNPNSS-POHAHGRESA-N
MW246.35 g/mol
LogP3.82
Rot. Bonds6

About methyl (Z)-7-cyclohepta-2,4,6-trien-1-yloct-5-enoate

methyl (Z)-7-cyclohepta-2,4,6-trien-1-yloct-5-enoate (PubChem CID 70477721) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is methyl (Z)-7-cyclohepta-2,4,6-trien-1-yloct-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-cyclohepta-2,4,6-trien-1-yloct-5-enoate
PubChem CID70477721
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Namemethyl (Z)-7-cyclohepta-2,4,6-trien-1-yloct-5-enoate
SMILESCOC(=O)CCC/C=C\C(C)C1C=CC=CC=C1
InChIInChI=1S/C16H22O2/c1-14(15-11-7-3-4-8-12-15)10-6-5-9-13-16(17)18-2/h3-4,6-8,10-12,14-15H,5,9,13H2,1-2H3/b10-6-
InChIKeyVQHUZYZPSNPNSS-POHAHGRESA-N
XLogP3.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.82
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'}

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Related Compounds

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methyl undeca-5,9-dienoate
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methyl (5E,8E)-undeca-5,8-dienoate
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methyl (5Z,8Z,11Z,14Z)-16-bromohexadeca-5,8,11,14-tetraenoate
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(5Z,8Z,11Z,14Z)-19-methoxy-19-oxononadeca-5,8,11,14-tetraenoic acid
CID 172653541
methyl (5Z,8Z,11Z)-15-hydroxypentadeca-5,8,11-trienoate
CID 122579422
trifluoro-[(E)-6-methoxy-6-oxohex-1-enyl]boranuide
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methyl (Z)-undec-5-enoate
CID 11469683
methyl 7-chlorohept-5-enoate
CID 54573393

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-cyclohepta-2,4,6-trien-1-yloct-5-enoate?
The IUPAC name of methyl (Z)-7-cyclohepta-2,4,6-trien-1-yloct-5-enoate (CID 70477721) is methyl (Z)-7-cyclohepta-2,4,6-trien-1-yloct-5-enoate.
What is the SMILES notation for methyl (Z)-7-cyclohepta-2,4,6-trien-1-yloct-5-enoate?
The canonical SMILES for methyl (Z)-7-cyclohepta-2,4,6-trien-1-yloct-5-enoate is COC(=O)CCC/C=C\C(C)C1C=CC=CC=C1.
What is the InChIKey of methyl (Z)-7-cyclohepta-2,4,6-trien-1-yloct-5-enoate?
The InChIKey is VQHUZYZPSNPNSS-POHAHGRESA-N. The full InChI is InChI=1S/C16H22O2/c1-14(15-11-7-3-4-8-12-15)10-6-5-9-13-16(17)18-2/h3-4,6-8,10-12,14-15H,5,9,13H2,1-2H3/b10-6-.
What are the key properties of methyl (Z)-7-cyclohepta-2,4,6-trien-1-yloct-5-enoate?
methyl (Z)-7-cyclohepta-2,4,6-trien-1-yloct-5-enoate has a molecular weight of 246.35 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-cyclohepta-2,4,6-trien-1-yloct-5-enoate is sourced from PubChem (CID 70477721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).