[(1Z,3Z)-1-cyclohexyl-2-prop-2-enoxyundeca-1,3-dien-3-yl]sulfanylbenzene

C26H38OS — CID 134920820

IUPAC[(1Z,3Z)-1-cyclohexyl-2-prop-2-enoxyundeca-1,3-dien-3-yl]sulfanylbenzene
SMILESC=CCOC(=C\C1CCCCC1)/C(=C/CCCCCCC)Sc1ccccc1
InChIInChI=1S/C26H38OS/c1-3-5-6-7-8-15-20-26(28-24-18-13-10-14-19-24)25(27-21-4-2)22-23-16-11-9-12-17-23/h4,10,13-14,18-20,22-23H,2-3,5-9,11-12,15-17,21H2,1H3/b25-22-,26-20-
InChIKeyMKCWCOPJJGFBAN-WDQXOPQFSA-N
MW398.66 g/mol
LogP8.69
Rot. Bonds13

About [(1Z,3Z)-1-cyclohexyl-2-prop-2-enoxyundeca-1,3-dien-3-yl]sulfanylbenzene

[(1Z,3Z)-1-cyclohexyl-2-prop-2-enoxyundeca-1,3-dien-3-yl]sulfanylbenzene (PubChem CID 134920820) has the molecular formula C26H38OS and a molecular weight of 398.66 g/mol. Its IUPAC name is [(1Z,3Z)-1-cyclohexyl-2-prop-2-enoxyundeca-1,3-dien-3-yl]sulfanylbenzene.

Molecular Properties

Compound Name[(1Z,3Z)-1-cyclohexyl-2-prop-2-enoxyundeca-1,3-dien-3-yl]sulfanylbenzene
PubChem CID134920820
Molecular FormulaC26H38OS
Molecular Weight398.66 g/mol
Exact Mass398.26
IUPAC Name[(1Z,3Z)-1-cyclohexyl-2-prop-2-enoxyundeca-1,3-dien-3-yl]sulfanylbenzene
SMILESC=CCOC(=C\C1CCCCC1)/C(=C/CCCCCCC)Sc1ccccc1
InChIInChI=1S/C26H38OS/c1-3-5-6-7-8-15-20-26(28-24-18-13-10-14-19-24)25(27-21-4-2)22-23-16-11-9-12-17-23/h4,10,13-14,18-20,22-23H,2-3,5-9,11-12,15-17,21H2,1H3/b25-22-,26-20-
InChIKeyMKCWCOPJJGFBAN-WDQXOPQFSA-N
XLogP8.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.66
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1Z,3Z)-1-cyclohexyl-2-prop-2-enoxyundeca-1,3-dien-3-yl]sulfanylbenzene?
The IUPAC name of [(1Z,3Z)-1-cyclohexyl-2-prop-2-enoxyundeca-1,3-dien-3-yl]sulfanylbenzene (CID 134920820) is [(1Z,3Z)-1-cyclohexyl-2-prop-2-enoxyundeca-1,3-dien-3-yl]sulfanylbenzene.
What is the SMILES notation for [(1Z,3Z)-1-cyclohexyl-2-prop-2-enoxyundeca-1,3-dien-3-yl]sulfanylbenzene?
The canonical SMILES for [(1Z,3Z)-1-cyclohexyl-2-prop-2-enoxyundeca-1,3-dien-3-yl]sulfanylbenzene is C=CCOC(=C\C1CCCCC1)/C(=C/CCCCCCC)Sc1ccccc1.
What is the InChIKey of [(1Z,3Z)-1-cyclohexyl-2-prop-2-enoxyundeca-1,3-dien-3-yl]sulfanylbenzene?
The InChIKey is MKCWCOPJJGFBAN-WDQXOPQFSA-N. The full InChI is InChI=1S/C26H38OS/c1-3-5-6-7-8-15-20-26(28-24-18-13-10-14-19-24)25(27-21-4-2)22-23-16-11-9-12-17-23/h4,10,13-14,18-20,22-23H,2-3,5-9,11-12,15-17,21H2,1H3/b25-22-,26-20-.
What are the key properties of [(1Z,3Z)-1-cyclohexyl-2-prop-2-enoxyundeca-1,3-dien-3-yl]sulfanylbenzene?
[(1Z,3Z)-1-cyclohexyl-2-prop-2-enoxyundeca-1,3-dien-3-yl]sulfanylbenzene has a molecular weight of 398.66 g/mol, XLogP of 8.69, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z,3Z)-1-cyclohexyl-2-prop-2-enoxyundeca-1,3-dien-3-yl]sulfanylbenzene is sourced from PubChem (CID 134920820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).