[(2Z)-1-methoxy-4-[(3E)-6-methylhepta-1,3,5-trien-4-yl]oxypenta-2,4-dien-2-yl]cyclohexane;propan-2-ylcyclohexane

C29H48O2 — CID 143963193

IUPAC[(2Z)-1-methoxy-4-[(3E)-6-methylhepta-1,3,5-trien-4-yl]oxypenta-2,4-dien-2-yl]cyclohexane;propan-2-ylcyclohexane
SMILESC=C/C=C(\C=C(C)C)OC(=C)/C=C(\COC)C1CCCCC1.CC(C)C1CCCCC1
InChIInChI=1S/C20H30O2.C9H18/c1-6-10-20(13-16(2)3)22-17(4)14-19(15-21-5)18-11-8-7-9-12-18;1-8(2)9-6-4-3-5-7-9/h6,10,13-14,18H,1,4,7-9,11-12,15H2,2-3,5H3;8-9H,3-7H2,1-2H3/b19-14+,20-10+;
InChIKeyRPRBSUNLRWNZEO-IDXASULDSA-N
MW428.70 g/mol
LogP8.93
Rot. Bonds9

About [(2Z)-1-methoxy-4-[(3E)-6-methylhepta-1,3,5-trien-4-yl]oxypenta-2,4-dien-2-yl]cyclohexane;propan-2-ylcyclohexane

[(2Z)-1-methoxy-4-[(3E)-6-methylhepta-1,3,5-trien-4-yl]oxypenta-2,4-dien-2-yl]cyclohexane;propan-2-ylcyclohexane (PubChem CID 143963193) has the molecular formula C29H48O2 and a molecular weight of 428.70 g/mol. Its IUPAC name is [(2Z)-1-methoxy-4-[(3E)-6-methylhepta-1,3,5-trien-4-yl]oxypenta-2,4-dien-2-yl]cyclohexane;propan-2-ylcyclohexane.

Molecular Properties

Compound Name[(2Z)-1-methoxy-4-[(3E)-6-methylhepta-1,3,5-trien-4-yl]oxypenta-2,4-dien-2-yl]cyclohexane;propan-2-ylcyclohexane
PubChem CID143963193
Molecular FormulaC29H48O2
Molecular Weight428.70 g/mol
Exact Mass428.37
IUPAC Name[(2Z)-1-methoxy-4-[(3E)-6-methylhepta-1,3,5-trien-4-yl]oxypenta-2,4-dien-2-yl]cyclohexane;propan-2-ylcyclohexane
SMILESC=C/C=C(\C=C(C)C)OC(=C)/C=C(\COC)C1CCCCC1.CC(C)C1CCCCC1
InChIInChI=1S/C20H30O2.C9H18/c1-6-10-20(13-16(2)3)22-17(4)14-19(15-21-5)18-11-8-7-9-12-18;1-8(2)9-6-4-3-5-7-9/h6,10,13-14,18H,1,4,7-9,11-12,15H2,2-3,5H3;8-9H,3-7H2,1-2H3/b19-14+,20-10+;
InChIKeyRPRBSUNLRWNZEO-IDXASULDSA-N
XLogP8.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.70
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2Z)-1-methoxy-4-[(3E)-6-methylhepta-1,3,5-trien-4-yl]oxypenta-2,4-dien-2-yl]cyclohexane;propan-2-ylcyclohexane?
The IUPAC name of [(2Z)-1-methoxy-4-[(3E)-6-methylhepta-1,3,5-trien-4-yl]oxypenta-2,4-dien-2-yl]cyclohexane;propan-2-ylcyclohexane (CID 143963193) is [(2Z)-1-methoxy-4-[(3E)-6-methylhepta-1,3,5-trien-4-yl]oxypenta-2,4-dien-2-yl]cyclohexane;propan-2-ylcyclohexane.
What is the SMILES notation for [(2Z)-1-methoxy-4-[(3E)-6-methylhepta-1,3,5-trien-4-yl]oxypenta-2,4-dien-2-yl]cyclohexane;propan-2-ylcyclohexane?
The canonical SMILES for [(2Z)-1-methoxy-4-[(3E)-6-methylhepta-1,3,5-trien-4-yl]oxypenta-2,4-dien-2-yl]cyclohexane;propan-2-ylcyclohexane is C=C/C=C(\C=C(C)C)OC(=C)/C=C(\COC)C1CCCCC1.CC(C)C1CCCCC1.
What is the InChIKey of [(2Z)-1-methoxy-4-[(3E)-6-methylhepta-1,3,5-trien-4-yl]oxypenta-2,4-dien-2-yl]cyclohexane;propan-2-ylcyclohexane?
The InChIKey is RPRBSUNLRWNZEO-IDXASULDSA-N. The full InChI is InChI=1S/C20H30O2.C9H18/c1-6-10-20(13-16(2)3)22-17(4)14-19(15-21-5)18-11-8-7-9-12-18;1-8(2)9-6-4-3-5-7-9/h6,10,13-14,18H,1,4,7-9,11-12,15H2,2-3,5H3;8-9H,3-7H2,1-2H3/b19-14+,20-10+;.
What are the key properties of [(2Z)-1-methoxy-4-[(3E)-6-methylhepta-1,3,5-trien-4-yl]oxypenta-2,4-dien-2-yl]cyclohexane;propan-2-ylcyclohexane?
[(2Z)-1-methoxy-4-[(3E)-6-methylhepta-1,3,5-trien-4-yl]oxypenta-2,4-dien-2-yl]cyclohexane;propan-2-ylcyclohexane has a molecular weight of 428.70 g/mol, XLogP of 8.93, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-1-methoxy-4-[(3E)-6-methylhepta-1,3,5-trien-4-yl]oxypenta-2,4-dien-2-yl]cyclohexane;propan-2-ylcyclohexane is sourced from PubChem (CID 143963193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).