propan-2-yl (7R)-7-methoxy-7-methyldodeca-2,4-dienoate

C17H30O3 — CID 6708788

IUPACpropan-2-yl (7R)-7-methoxy-7-methyldodeca-2,4-dienoate
SMILESCCCCC[C@](C)(CC=CC=CC(=O)OC(C)C)OC
InChIInChI=1S/C17H30O3/c1-6-7-10-13-17(4,19-5)14-11-8-9-12-16(18)20-15(2)3/h8-9,11-12,15H,6-7,10,13-14H2,1-5H3/t17-/m1/s1
InChIKeyFNEWZSDUUQJQRN-QGZVFWFLSA-N
MW282.42 g/mol
LogP4.43
Rot. Bonds10

About propan-2-yl (7R)-7-methoxy-7-methyldodeca-2,4-dienoate

propan-2-yl (7R)-7-methoxy-7-methyldodeca-2,4-dienoate (PubChem CID 6708788) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is propan-2-yl (7R)-7-methoxy-7-methyldodeca-2,4-dienoate.

Molecular Properties

Compound Namepropan-2-yl (7R)-7-methoxy-7-methyldodeca-2,4-dienoate
PubChem CID6708788
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Namepropan-2-yl (7R)-7-methoxy-7-methyldodeca-2,4-dienoate
SMILESCCCCC[C@](C)(CC=CC=CC(=O)OC(C)C)OC
InChIInChI=1S/C17H30O3/c1-6-7-10-13-17(4,19-5)14-11-8-9-12-16(18)20-15(2)3/h8-9,11-12,15H,6-7,10,13-14H2,1-5H3/t17-/m1/s1
InChIKeyFNEWZSDUUQJQRN-QGZVFWFLSA-N
XLogP4.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

butane;dipropan-2-yl (E)-but-2-enedioate
CID 90185025
1,2-dihydroxypropyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate
CID 171803230
1-O-pentyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709963
(2E,4E)-7,7-dimethylicosa-2,4-dienoic acid
CID 21158960
3-methoxy-3-methyldodecane
CID 150409844
1-O-decyl 4-O-propan-2-yl but-2-enedioate
CID 173393743
1-O-heptadecyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709848
1-O-octadecyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709849
propan-2-yl (E)-4-oxoundec-2-enoate
CID 24974167
methyl (4Z)-undeca-2,4-dienoate
CID 172824918
1,3-dihydroxypropan-2-yl (2E,4E,6E)-icosa-2,4,6-trienoate
CID 42629562
methyl (2E,4E)-octadeca-2,4,6-trienoate
CID 141180621

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (7R)-7-methoxy-7-methyldodeca-2,4-dienoate?
The IUPAC name of propan-2-yl (7R)-7-methoxy-7-methyldodeca-2,4-dienoate (CID 6708788) is propan-2-yl (7R)-7-methoxy-7-methyldodeca-2,4-dienoate.
What is the SMILES notation for propan-2-yl (7R)-7-methoxy-7-methyldodeca-2,4-dienoate?
The canonical SMILES for propan-2-yl (7R)-7-methoxy-7-methyldodeca-2,4-dienoate is CCCCC[C@](C)(CC=CC=CC(=O)OC(C)C)OC.
What is the InChIKey of propan-2-yl (7R)-7-methoxy-7-methyldodeca-2,4-dienoate?
The InChIKey is FNEWZSDUUQJQRN-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H30O3/c1-6-7-10-13-17(4,19-5)14-11-8-9-12-16(18)20-15(2)3/h8-9,11-12,15H,6-7,10,13-14H2,1-5H3/t17-/m1/s1.
What are the key properties of propan-2-yl (7R)-7-methoxy-7-methyldodeca-2,4-dienoate?
propan-2-yl (7R)-7-methoxy-7-methyldodeca-2,4-dienoate has a molecular weight of 282.42 g/mol, XLogP of 4.43, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (7R)-7-methoxy-7-methyldodeca-2,4-dienoate is sourced from PubChem (CID 6708788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).