3-[3-[(5Z,8E)-6-ethyl-12,12-dimethyltrideca-5,8-dien-10-ynoxy]phenyl]thiophene

C27H34OS — CID 19390177

IUPAC3-[3-[(5Z,8E)-6-ethyl-12,12-dimethyltrideca-5,8-dien-10-ynoxy]phenyl]thiophene
SMILESCC/C(=C/CCCCOc1cccc(-c2ccsc2)c1)C/C=C/C#CC(C)(C)C
InChIInChI=1S/C27H34OS/c1-5-23(13-8-6-10-18-27(2,3)4)14-9-7-11-19-28-26-16-12-15-24(21-26)25-17-20-29-22-25/h6,8,12,14-17,20-22H,5,7,9,11,13,19H2,1-4H3/b8-6+,23-14-
InChIKeyKCUPVJFPKAVVDI-HWTQHHHFSA-N
MW406.64 g/mol
LogP8.30
Rot. Bonds10

About 3-[3-[(5Z,8E)-6-ethyl-12,12-dimethyltrideca-5,8-dien-10-ynoxy]phenyl]thiophene

3-[3-[(5Z,8E)-6-ethyl-12,12-dimethyltrideca-5,8-dien-10-ynoxy]phenyl]thiophene (PubChem CID 19390177) has the molecular formula C27H34OS and a molecular weight of 406.64 g/mol. Its IUPAC name is 3-[3-[(5Z,8E)-6-ethyl-12,12-dimethyltrideca-5,8-dien-10-ynoxy]phenyl]thiophene.

Molecular Properties

Compound Name3-[3-[(5Z,8E)-6-ethyl-12,12-dimethyltrideca-5,8-dien-10-ynoxy]phenyl]thiophene
PubChem CID19390177
Molecular FormulaC27H34OS
Molecular Weight406.64 g/mol
Exact Mass406.23
IUPAC Name3-[3-[(5Z,8E)-6-ethyl-12,12-dimethyltrideca-5,8-dien-10-ynoxy]phenyl]thiophene
SMILESCC/C(=C/CCCCOc1cccc(-c2ccsc2)c1)C/C=C/C#CC(C)(C)C
InChIInChI=1S/C27H34OS/c1-5-23(13-8-6-10-18-27(2,3)4)14-9-7-11-19-28-26-16-12-15-24(21-26)25-17-20-29-22-25/h6,8,12,14-17,20-22H,5,7,9,11,13,19H2,1-4H3/b8-6+,23-14-
InChIKeyKCUPVJFPKAVVDI-HWTQHHHFSA-N
XLogP8.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.64
LogP ≤ 58.30
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(5Z,8E)-6-ethyl-12,12-dimethyltrideca-5,8-dien-10-ynoxy]phenyl]thiophene?
The IUPAC name of 3-[3-[(5Z,8E)-6-ethyl-12,12-dimethyltrideca-5,8-dien-10-ynoxy]phenyl]thiophene (CID 19390177) is 3-[3-[(5Z,8E)-6-ethyl-12,12-dimethyltrideca-5,8-dien-10-ynoxy]phenyl]thiophene.
What is the SMILES notation for 3-[3-[(5Z,8E)-6-ethyl-12,12-dimethyltrideca-5,8-dien-10-ynoxy]phenyl]thiophene?
The canonical SMILES for 3-[3-[(5Z,8E)-6-ethyl-12,12-dimethyltrideca-5,8-dien-10-ynoxy]phenyl]thiophene is CC/C(=C/CCCCOc1cccc(-c2ccsc2)c1)C/C=C/C#CC(C)(C)C.
What is the InChIKey of 3-[3-[(5Z,8E)-6-ethyl-12,12-dimethyltrideca-5,8-dien-10-ynoxy]phenyl]thiophene?
The InChIKey is KCUPVJFPKAVVDI-HWTQHHHFSA-N. The full InChI is InChI=1S/C27H34OS/c1-5-23(13-8-6-10-18-27(2,3)4)14-9-7-11-19-28-26-16-12-15-24(21-26)25-17-20-29-22-25/h6,8,12,14-17,20-22H,5,7,9,11,13,19H2,1-4H3/b8-6+,23-14-.
What are the key properties of 3-[3-[(5Z,8E)-6-ethyl-12,12-dimethyltrideca-5,8-dien-10-ynoxy]phenyl]thiophene?
3-[3-[(5Z,8E)-6-ethyl-12,12-dimethyltrideca-5,8-dien-10-ynoxy]phenyl]thiophene has a molecular weight of 406.64 g/mol, XLogP of 8.30, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(5Z,8E)-6-ethyl-12,12-dimethyltrideca-5,8-dien-10-ynoxy]phenyl]thiophene is sourced from PubChem (CID 19390177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).