4-(methoxymethyl)-4-propan-2-ylhepta-1,6-diene

C12H22O — CID 23385041

IUPAC4-(methoxymethyl)-4-propan-2-ylhepta-1,6-diene
SMILESC=CCC(CC=C)(COC)C(C)C
InChIInChI=1S/C12H22O/c1-6-8-12(9-7-2,10-13-5)11(3)4/h6-7,11H,1-2,8-10H2,3-5H3
InChIKeyAJTIVUZRZXYBJJ-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.43
Rot. Bonds7

About 4-(methoxymethyl)-4-propan-2-ylhepta-1,6-diene

4-(methoxymethyl)-4-propan-2-ylhepta-1,6-diene (PubChem CID 23385041) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 4-(methoxymethyl)-4-propan-2-ylhepta-1,6-diene.

Molecular Properties

Compound Name4-(methoxymethyl)-4-propan-2-ylhepta-1,6-diene
PubChem CID23385041
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name4-(methoxymethyl)-4-propan-2-ylhepta-1,6-diene
SMILESC=CCC(CC=C)(COC)C(C)C
InChIInChI=1S/C12H22O/c1-6-8-12(9-7-2,10-13-5)11(3)4/h6-7,11H,1-2,8-10H2,3-5H3
InChIKeyAJTIVUZRZXYBJJ-UHFFFAOYSA-N
XLogP3.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(methoxymethyl)-4-propan-2-ylhepta-1,6-diene with MolForge

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

Launch Full Analysis

Related Compounds

(r,s)-2-Allyl-2-t-butyl-oxirane
CID 15933472
4,4-Bis(methoxymethyl)-1,6-heptadiene
CID 11074076
1,1-Bis(methoxymethyl)-2-vinylcyclopropane
CID 85748038
4,4-Bis(methoxymethyl)-5-methylhex-1-ene
CID 138966360
2-(4-Propan-2-ylhepta-1,6-dien-4-yl)oxirane
CID 85987838
(3R,4S)-3-ethenyl-3-methyl-4-prop-1-en-2-yloxolane
CID 14106817
2-tert-Butylpent-4-en-1-ol
CID 15503461
4-Ethenyl-4-propan-2-yloxane
CID 21339067
4-tert-butyl-3,4-dihydro-2H-pyran
CID 21763337
2-Propan-2-yl-2-prop-2-enylpent-4-en-1-ol
CID 23384785
3,3-Dimethyl-2-propan-2-ylpent-4-en-1-ol
CID 23384826
3-Propan-2-yl-3-prop-2-enylhex-5-en-1-ol
CID 23384876

Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethyl)-4-propan-2-ylhepta-1,6-diene?
The IUPAC name of 4-(methoxymethyl)-4-propan-2-ylhepta-1,6-diene (CID 23385041) is 4-(methoxymethyl)-4-propan-2-ylhepta-1,6-diene.
What is the SMILES notation for 4-(methoxymethyl)-4-propan-2-ylhepta-1,6-diene?
The canonical SMILES for 4-(methoxymethyl)-4-propan-2-ylhepta-1,6-diene is C=CCC(CC=C)(COC)C(C)C.
What is the InChIKey of 4-(methoxymethyl)-4-propan-2-ylhepta-1,6-diene?
The InChIKey is AJTIVUZRZXYBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-6-8-12(9-7-2,10-13-5)11(3)4/h6-7,11H,1-2,8-10H2,3-5H3.
What are the key properties of 4-(methoxymethyl)-4-propan-2-ylhepta-1,6-diene?
4-(methoxymethyl)-4-propan-2-ylhepta-1,6-diene has a molecular weight of 182.31 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethyl)-4-propan-2-ylhepta-1,6-diene is sourced from PubChem (CID 23385041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).