4-(3-methoxypropyl)-4-methylhepta-1,6-diene

C12H22O — CID 170442132

IUPAC4-(3-methoxypropyl)-4-methylhepta-1,6-diene
SMILESC=CCC(C)(CC=C)CCCOC
InChIInChI=1S/C12H22O/c1-5-8-12(3,9-6-2)10-7-11-13-4/h5-6H,1-2,7-11H2,3-4H3
InChIKeyVGKBFFMEWOOQDV-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.57
Rot. Bonds8

About 4-(3-methoxypropyl)-4-methylhepta-1,6-diene

4-(3-methoxypropyl)-4-methylhepta-1,6-diene (PubChem CID 170442132) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 4-(3-methoxypropyl)-4-methylhepta-1,6-diene.

Molecular Properties

Compound Name4-(3-methoxypropyl)-4-methylhepta-1,6-diene
PubChem CID170442132
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name4-(3-methoxypropyl)-4-methylhepta-1,6-diene
SMILESC=CCC(C)(CC=C)CCCOC
InChIInChI=1S/C12H22O/c1-5-8-12(3,9-6-2)10-7-11-13-4/h5-6H,1-2,7-11H2,3-4H3
InChIKeyVGKBFFMEWOOQDV-UHFFFAOYSA-N
XLogP3.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropyl)-4-methylhepta-1,6-diene?
The IUPAC name of 4-(3-methoxypropyl)-4-methylhepta-1,6-diene (CID 170442132) is 4-(3-methoxypropyl)-4-methylhepta-1,6-diene.
What is the SMILES notation for 4-(3-methoxypropyl)-4-methylhepta-1,6-diene?
The canonical SMILES for 4-(3-methoxypropyl)-4-methylhepta-1,6-diene is C=CCC(C)(CC=C)CCCOC.
What is the InChIKey of 4-(3-methoxypropyl)-4-methylhepta-1,6-diene?
The InChIKey is VGKBFFMEWOOQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-5-8-12(3,9-6-2)10-7-11-13-4/h5-6H,1-2,7-11H2,3-4H3.
What are the key properties of 4-(3-methoxypropyl)-4-methylhepta-1,6-diene?
4-(3-methoxypropyl)-4-methylhepta-1,6-diene has a molecular weight of 182.31 g/mol, XLogP of 3.57, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropyl)-4-methylhepta-1,6-diene is sourced from PubChem (CID 170442132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).