ethyl (Z)-2-methoxy-6-[(5Z,8Z,11Z)-1-methylcyclododeca-2,5,8,11-tetraen-1-yl]hex-5-enoate

C22H32O3 — CID 71098436

IUPACethyl (Z)-2-methoxy-6-[(5Z,8Z,11Z)-1-methylcyclododeca-2,5,8,11-tetraen-1-yl]hex-5-enoate
SMILESCCOC(=O)C(CC/C=C\C1(C)C=CC/C=C\C/C=C\C/C=C\1)OC
InChIInChI=1S/C22H32O3/c1-4-25-21(23)20(24-3)16-12-15-19-22(2)17-13-10-8-6-5-7-9-11-14-18-22/h6-9,13-15,17-20H,4-5,10-12,16H2,1-3H3/b8-6-,9-7-,17-13-,18-14?,19-15-
InChIKeyPMHXHNYDLFOQRG-PGOKXZBKSA-N
MW344.50 g/mol
LogP5.32
Rot. Bonds7

About ethyl (Z)-2-methoxy-6-[(5Z,8Z,11Z)-1-methylcyclododeca-2,5,8,11-tetraen-1-yl]hex-5-enoate

ethyl (Z)-2-methoxy-6-[(5Z,8Z,11Z)-1-methylcyclododeca-2,5,8,11-tetraen-1-yl]hex-5-enoate (PubChem CID 71098436) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is ethyl (Z)-2-methoxy-6-[(5Z,8Z,11Z)-1-methylcyclododeca-2,5,8,11-tetraen-1-yl]hex-5-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-methoxy-6-[(5Z,8Z,11Z)-1-methylcyclododeca-2,5,8,11-tetraen-1-yl]hex-5-enoate
PubChem CID71098436
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Nameethyl (Z)-2-methoxy-6-[(5Z,8Z,11Z)-1-methylcyclododeca-2,5,8,11-tetraen-1-yl]hex-5-enoate
SMILESCCOC(=O)C(CC/C=C\C1(C)C=CC/C=C\C/C=C\C/C=C\1)OC
InChIInChI=1S/C22H32O3/c1-4-25-21(23)20(24-3)16-12-15-19-22(2)17-13-10-8-6-5-7-9-11-14-18-22/h6-9,13-15,17-20H,4-5,10-12,16H2,1-3H3/b8-6-,9-7-,17-13-,18-14?,19-15-
InChIKeyPMHXHNYDLFOQRG-PGOKXZBKSA-N
XLogP5.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-methoxy-6-[(5Z,8Z,11Z)-1-methylcyclododeca-2,5,8,11-tetraen-1-yl]hex-5-enoate?
The IUPAC name of ethyl (Z)-2-methoxy-6-[(5Z,8Z,11Z)-1-methylcyclododeca-2,5,8,11-tetraen-1-yl]hex-5-enoate (CID 71098436) is ethyl (Z)-2-methoxy-6-[(5Z,8Z,11Z)-1-methylcyclododeca-2,5,8,11-tetraen-1-yl]hex-5-enoate.
What is the SMILES notation for ethyl (Z)-2-methoxy-6-[(5Z,8Z,11Z)-1-methylcyclododeca-2,5,8,11-tetraen-1-yl]hex-5-enoate?
The canonical SMILES for ethyl (Z)-2-methoxy-6-[(5Z,8Z,11Z)-1-methylcyclododeca-2,5,8,11-tetraen-1-yl]hex-5-enoate is CCOC(=O)C(CC/C=C\C1(C)C=CC/C=C\C/C=C\C/C=C\1)OC.
What is the InChIKey of ethyl (Z)-2-methoxy-6-[(5Z,8Z,11Z)-1-methylcyclododeca-2,5,8,11-tetraen-1-yl]hex-5-enoate?
The InChIKey is PMHXHNYDLFOQRG-PGOKXZBKSA-N. The full InChI is InChI=1S/C22H32O3/c1-4-25-21(23)20(24-3)16-12-15-19-22(2)17-13-10-8-6-5-7-9-11-14-18-22/h6-9,13-15,17-20H,4-5,10-12,16H2,1-3H3/b8-6-,9-7-,17-13-,18-14?,19-15-.
What are the key properties of ethyl (Z)-2-methoxy-6-[(5Z,8Z,11Z)-1-methylcyclododeca-2,5,8,11-tetraen-1-yl]hex-5-enoate?
ethyl (Z)-2-methoxy-6-[(5Z,8Z,11Z)-1-methylcyclododeca-2,5,8,11-tetraen-1-yl]hex-5-enoate has a molecular weight of 344.50 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-methoxy-6-[(5Z,8Z,11Z)-1-methylcyclododeca-2,5,8,11-tetraen-1-yl]hex-5-enoate is sourced from PubChem (CID 71098436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).