hepta-1,6-dien-4-yl methyl sulfate

C8H14O4S — CID 141147379

IUPAChepta-1,6-dien-4-yl methyl sulfate
SMILESC=CCC(CC=C)OS(=O)(=O)OC
InChIInChI=1S/C8H14O4S/c1-4-6-8(7-5-2)12-13(9,10)11-3/h4-5,8H,1-2,6-7H2,3H3
InChIKeyCDVZXWVMMISMKF-UHFFFAOYSA-N
MW206.26 g/mol
LogP1.41
Rot. Bonds7

About hepta-1,6-dien-4-yl methyl sulfate

hepta-1,6-dien-4-yl methyl sulfate (PubChem CID 141147379) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is hepta-1,6-dien-4-yl methyl sulfate.

Molecular Properties

Compound Namehepta-1,6-dien-4-yl methyl sulfate
PubChem CID141147379
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Namehepta-1,6-dien-4-yl methyl sulfate
SMILESC=CCC(CC=C)OS(=O)(=O)OC
InChIInChI=1S/C8H14O4S/c1-4-6-8(7-5-2)12-13(9,10)11-3/h4-5,8H,1-2,6-7H2,3H3
InChIKeyCDVZXWVMMISMKF-UHFFFAOYSA-N
XLogP1.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl pent-4-en-2-yl sulfate
CID 174246780
(2-methoxysulfonyloxy-3-methylsulfonyloxypropyl) methanesulfonate
CID 167204103
5-methylsulfonyloxyocta-1,7-dien-4-yl methanesulfonate
CID 12977976
[(4S)-nona-1,8-dien-4-yl] methanesulfonate
CID 52952537
4-hepta-1,6-dien-4-yloxyhepta-1,6-diene
CID 23055063
4,5-dimethoxypent-1-ene
CID 73040162
2-methoxypent-4-en-1-ol
CID 90985403
4-methoxynon-1-ene
CID 13284925
4-methylsulfonylhex-1-ene
CID 22082516
3-prop-2-enylhex-5-en-2-yl hydrogen sulfate
CID 141203293
bis(dimethylamino)methyl methyl sulfate
CID 15031881
[(4R)-7-azidohept-1-en-4-yl] methanesulfonate
CID 10944349

Frequently Asked Questions

What is the IUPAC name of hepta-1,6-dien-4-yl methyl sulfate?
The IUPAC name of hepta-1,6-dien-4-yl methyl sulfate (CID 141147379) is hepta-1,6-dien-4-yl methyl sulfate.
What is the SMILES notation for hepta-1,6-dien-4-yl methyl sulfate?
The canonical SMILES for hepta-1,6-dien-4-yl methyl sulfate is C=CCC(CC=C)OS(=O)(=O)OC.
What is the InChIKey of hepta-1,6-dien-4-yl methyl sulfate?
The InChIKey is CDVZXWVMMISMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S/c1-4-6-8(7-5-2)12-13(9,10)11-3/h4-5,8H,1-2,6-7H2,3H3.
What are the key properties of hepta-1,6-dien-4-yl methyl sulfate?
hepta-1,6-dien-4-yl methyl sulfate has a molecular weight of 206.26 g/mol, XLogP of 1.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hepta-1,6-dien-4-yl methyl sulfate is sourced from PubChem (CID 141147379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).