ethane;(3Z)-4-[(Z)-2-methoxyethenyl]hepta-1,3-diene

C12H22O — CID 142061699

IUPACethane;(3Z)-4-[(Z)-2-methoxyethenyl]hepta-1,3-diene
SMILESC=C/C=C(\C=C/OC)CCC.CC
InChIInChI=1S/C10H16O.C2H6/c1-4-6-10(7-5-2)8-9-11-3;1-2/h4,6,8-9H,1,5,7H2,2-3H3;1-2H3/b9-8-,10-6-;
InChIKeySGVZNCSQLRCFKZ-BCGYUPIMSA-N
MW182.31 g/mol
LogP4.09
Rot. Bonds5

About ethane;(3Z)-4-[(Z)-2-methoxyethenyl]hepta-1,3-diene

ethane;(3Z)-4-[(Z)-2-methoxyethenyl]hepta-1,3-diene (PubChem CID 142061699) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is ethane;(3Z)-4-[(Z)-2-methoxyethenyl]hepta-1,3-diene.

Molecular Properties

Compound Nameethane;(3Z)-4-[(Z)-2-methoxyethenyl]hepta-1,3-diene
PubChem CID142061699
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Nameethane;(3Z)-4-[(Z)-2-methoxyethenyl]hepta-1,3-diene
SMILESC=C/C=C(\C=C/OC)CCC.CC
InChIInChI=1S/C10H16O.C2H6/c1-4-6-10(7-5-2)8-9-11-3;1-2/h4,6,8-9H,1,5,7H2,2-3H3;1-2H3/b9-8-,10-6-;
InChIKeySGVZNCSQLRCFKZ-BCGYUPIMSA-N
XLogP4.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 ethane;(3Z)-4-[(Z)-2-methoxyethenyl]hepta-1,3-diene?
The IUPAC name of ethane;(3Z)-4-[(Z)-2-methoxyethenyl]hepta-1,3-diene (CID 142061699) is ethane;(3Z)-4-[(Z)-2-methoxyethenyl]hepta-1,3-diene.
What is the SMILES notation for ethane;(3Z)-4-[(Z)-2-methoxyethenyl]hepta-1,3-diene?
The canonical SMILES for ethane;(3Z)-4-[(Z)-2-methoxyethenyl]hepta-1,3-diene is C=C/C=C(\C=C/OC)CCC.CC.
What is the InChIKey of ethane;(3Z)-4-[(Z)-2-methoxyethenyl]hepta-1,3-diene?
The InChIKey is SGVZNCSQLRCFKZ-BCGYUPIMSA-N. The full InChI is InChI=1S/C10H16O.C2H6/c1-4-6-10(7-5-2)8-9-11-3;1-2/h4,6,8-9H,1,5,7H2,2-3H3;1-2H3/b9-8-,10-6-;.
What are the key properties of ethane;(3Z)-4-[(Z)-2-methoxyethenyl]hepta-1,3-diene?
ethane;(3Z)-4-[(Z)-2-methoxyethenyl]hepta-1,3-diene has a molecular weight of 182.31 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z)-4-[(Z)-2-methoxyethenyl]hepta-1,3-diene is sourced from PubChem (CID 142061699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).