[(1Z,3Z)-2-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]undeca-1,3-dien-3-yl]sulfanylbenzene

C28H44OS — CID 134920903

IUPAC[(1Z,3Z)-2-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]undeca-1,3-dien-3-yl]sulfanylbenzene
SMILESCCCCCCC/C=C(Sc1ccccc1)/C(=C/[C@@H]1C[C@H](C)CC[C@H]1C(C)C)OC
InChIInChI=1S/C28H44OS/c1-6-7-8-9-10-14-17-28(30-25-15-12-11-13-16-25)27(29-5)21-24-20-23(4)18-19-26(24)22(2)3/h11-13,15-17,21-24,26H,6-10,14,18-20H2,1-5H3/b27-21-,28-17-/t23-,24+,26+/m1/s1
InChIKeyLNFHTGBJPFODLB-UBHPHYHFSA-N
MW428.73 g/mol
LogP9.26
Rot. Bonds12

About [(1Z,3Z)-2-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]undeca-1,3-dien-3-yl]sulfanylbenzene

[(1Z,3Z)-2-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]undeca-1,3-dien-3-yl]sulfanylbenzene (PubChem CID 134920903) has the molecular formula C28H44OS and a molecular weight of 428.73 g/mol. Its IUPAC name is [(1Z,3Z)-2-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]undeca-1,3-dien-3-yl]sulfanylbenzene.

Molecular Properties

Compound Name[(1Z,3Z)-2-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]undeca-1,3-dien-3-yl]sulfanylbenzene
PubChem CID134920903
Molecular FormulaC28H44OS
Molecular Weight428.73 g/mol
Exact Mass428.31
IUPAC Name[(1Z,3Z)-2-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]undeca-1,3-dien-3-yl]sulfanylbenzene
SMILESCCCCCCC/C=C(Sc1ccccc1)/C(=C/[C@@H]1C[C@H](C)CC[C@H]1C(C)C)OC
InChIInChI=1S/C28H44OS/c1-6-7-8-9-10-14-17-28(30-25-15-12-11-13-16-25)27(29-5)21-24-20-23(4)18-19-26(24)22(2)3/h11-13,15-17,21-24,26H,6-10,14,18-20H2,1-5H3/b27-21-,28-17-/t23-,24+,26+/m1/s1
InChIKeyLNFHTGBJPFODLB-UBHPHYHFSA-N
XLogP9.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.73
LogP ≤ 59.26
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': 'polyene', 'substructure': 'N/A'}

Analyze [(1Z,3Z)-2-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]undeca-1,3-dien-3-yl]sulfanylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1Z,3Z)-2-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]undeca-1,3-dien-3-yl]sulfanylbenzene?
The IUPAC name of [(1Z,3Z)-2-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]undeca-1,3-dien-3-yl]sulfanylbenzene (CID 134920903) is [(1Z,3Z)-2-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]undeca-1,3-dien-3-yl]sulfanylbenzene.
What is the SMILES notation for [(1Z,3Z)-2-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]undeca-1,3-dien-3-yl]sulfanylbenzene?
The canonical SMILES for [(1Z,3Z)-2-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]undeca-1,3-dien-3-yl]sulfanylbenzene is CCCCCCC/C=C(Sc1ccccc1)/C(=C/[C@@H]1C[C@H](C)CC[C@H]1C(C)C)OC.
What is the InChIKey of [(1Z,3Z)-2-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]undeca-1,3-dien-3-yl]sulfanylbenzene?
The InChIKey is LNFHTGBJPFODLB-UBHPHYHFSA-N. The full InChI is InChI=1S/C28H44OS/c1-6-7-8-9-10-14-17-28(30-25-15-12-11-13-16-25)27(29-5)21-24-20-23(4)18-19-26(24)22(2)3/h11-13,15-17,21-24,26H,6-10,14,18-20H2,1-5H3/b27-21-,28-17-/t23-,24+,26+/m1/s1.
What are the key properties of [(1Z,3Z)-2-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]undeca-1,3-dien-3-yl]sulfanylbenzene?
[(1Z,3Z)-2-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]undeca-1,3-dien-3-yl]sulfanylbenzene has a molecular weight of 428.73 g/mol, XLogP of 9.26, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z,3Z)-2-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]undeca-1,3-dien-3-yl]sulfanylbenzene is sourced from PubChem (CID 134920903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).