5-[(2E,4Z)-1-methoxyhepta-2,4-dien-3-yl]sulfanyl-6-methylcyclohexa-1,3-diene

C15H22OS — CID 144905275

IUPAC5-[(2E,4Z)-1-methoxyhepta-2,4-dien-3-yl]sulfanyl-6-methylcyclohexa-1,3-diene
SMILESCC/C=C\C(=C/COC)SC1C=CC=CC1C
InChIInChI=1S/C15H22OS/c1-4-5-9-14(11-12-16-3)17-15-10-7-6-8-13(15)2/h5-11,13,15H,4,12H2,1-3H3/b9-5-,14-11+
InChIKeyBNPLEAQTBRNQIO-TXYUMNEKSA-N
MW250.41 g/mol
LogP4.35
Rot. Bonds6

About 5-[(2E,4Z)-1-methoxyhepta-2,4-dien-3-yl]sulfanyl-6-methylcyclohexa-1,3-diene

5-[(2E,4Z)-1-methoxyhepta-2,4-dien-3-yl]sulfanyl-6-methylcyclohexa-1,3-diene (PubChem CID 144905275) has the molecular formula C15H22OS and a molecular weight of 250.41 g/mol. Its IUPAC name is 5-[(2E,4Z)-1-methoxyhepta-2,4-dien-3-yl]sulfanyl-6-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-[(2E,4Z)-1-methoxyhepta-2,4-dien-3-yl]sulfanyl-6-methylcyclohexa-1,3-diene
PubChem CID144905275
Molecular FormulaC15H22OS
Molecular Weight250.41 g/mol
Exact Mass250.14
IUPAC Name5-[(2E,4Z)-1-methoxyhepta-2,4-dien-3-yl]sulfanyl-6-methylcyclohexa-1,3-diene
SMILESCC/C=C\C(=C/COC)SC1C=CC=CC1C
InChIInChI=1S/C15H22OS/c1-4-5-9-14(11-12-16-3)17-15-10-7-6-8-13(15)2/h5-11,13,15H,4,12H2,1-3H3/b9-5-,14-11+
InChIKeyBNPLEAQTBRNQIO-TXYUMNEKSA-N
XLogP4.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2E,4Z)-1-methoxyhepta-2,4-dien-3-yl]sulfanyl-6-methylcyclohexa-1,3-diene?
The IUPAC name of 5-[(2E,4Z)-1-methoxyhepta-2,4-dien-3-yl]sulfanyl-6-methylcyclohexa-1,3-diene (CID 144905275) is 5-[(2E,4Z)-1-methoxyhepta-2,4-dien-3-yl]sulfanyl-6-methylcyclohexa-1,3-diene.
What is the SMILES notation for 5-[(2E,4Z)-1-methoxyhepta-2,4-dien-3-yl]sulfanyl-6-methylcyclohexa-1,3-diene?
The canonical SMILES for 5-[(2E,4Z)-1-methoxyhepta-2,4-dien-3-yl]sulfanyl-6-methylcyclohexa-1,3-diene is CC/C=C\C(=C/COC)SC1C=CC=CC1C.
What is the InChIKey of 5-[(2E,4Z)-1-methoxyhepta-2,4-dien-3-yl]sulfanyl-6-methylcyclohexa-1,3-diene?
The InChIKey is BNPLEAQTBRNQIO-TXYUMNEKSA-N. The full InChI is InChI=1S/C15H22OS/c1-4-5-9-14(11-12-16-3)17-15-10-7-6-8-13(15)2/h5-11,13,15H,4,12H2,1-3H3/b9-5-,14-11+.
What are the key properties of 5-[(2E,4Z)-1-methoxyhepta-2,4-dien-3-yl]sulfanyl-6-methylcyclohexa-1,3-diene?
5-[(2E,4Z)-1-methoxyhepta-2,4-dien-3-yl]sulfanyl-6-methylcyclohexa-1,3-diene has a molecular weight of 250.41 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E,4Z)-1-methoxyhepta-2,4-dien-3-yl]sulfanyl-6-methylcyclohexa-1,3-diene is sourced from PubChem (CID 144905275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).