ethane;[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]oxymethanol

C11H20O2 — CID 142246390

IUPACethane;[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]oxymethanol
SMILESC=C/C(=C\C(C)=C/C)OCO.CC
InChIInChI=1S/C9H14O2.C2H6/c1-4-8(3)6-9(5-2)11-7-10;1-2/h4-6,10H,2,7H2,1,3H3;1-2H3/b8-4-,9-6+;
InChIKeySPUMNXDFAAGCIA-IMQWIENCSA-N
MW184.28 g/mol
LogP3.02
Rot. Bonds4

About ethane;[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]oxymethanol

ethane;[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]oxymethanol (PubChem CID 142246390) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is ethane;[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]oxymethanol.

Molecular Properties

Compound Nameethane;[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]oxymethanol
PubChem CID142246390
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Nameethane;[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]oxymethanol
SMILESC=C/C(=C\C(C)=C/C)OCO.CC
InChIInChI=1S/C9H14O2.C2H6/c1-4-8(3)6-9(5-2)11-7-10;1-2/h4-6,10H,2,7H2,1,3H3;1-2H3/b8-4-,9-6+;
InChIKeySPUMNXDFAAGCIA-IMQWIENCSA-N
XLogP3.02
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]oxymethanol 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 ethane;[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]oxymethanol?
The IUPAC name of ethane;[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]oxymethanol (CID 142246390) is ethane;[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]oxymethanol.
What is the SMILES notation for ethane;[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]oxymethanol?
The canonical SMILES for ethane;[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]oxymethanol is C=C/C(=C\C(C)=C/C)OCO.CC.
What is the InChIKey of ethane;[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]oxymethanol?
The InChIKey is SPUMNXDFAAGCIA-IMQWIENCSA-N. The full InChI is InChI=1S/C9H14O2.C2H6/c1-4-8(3)6-9(5-2)11-7-10;1-2/h4-6,10H,2,7H2,1,3H3;1-2H3/b8-4-,9-6+;.
What are the key properties of ethane;[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]oxymethanol?
ethane;[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]oxymethanol has a molecular weight of 184.28 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]oxymethanol is sourced from PubChem (CID 142246390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).