3,4-dihydro-2H-pyran-2-ylmethyl (3E)-2-methylhexa-3,5-dienoate

C13H18O3 — CID 141084073

IUPAC3,4-dihydro-2H-pyran-2-ylmethyl (3E)-2-methylhexa-3,5-dienoate
SMILESC=C/C=C/C(C)C(=O)OCC1CCC=CO1
InChIInChI=1S/C13H18O3/c1-3-4-7-11(2)13(14)16-10-12-8-5-6-9-15-12/h3-4,6-7,9,11-12H,1,5,8,10H2,2H3/b7-4+
InChIKeyRBYLQOIHNHXICC-QPJJXVBHSA-N
MW222.28 g/mol
LogP2.60
Rot. Bonds5

About 3,4-dihydro-2H-pyran-2-ylmethyl (3E)-2-methylhexa-3,5-dienoate

3,4-dihydro-2H-pyran-2-ylmethyl (3E)-2-methylhexa-3,5-dienoate (PubChem CID 141084073) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 3,4-dihydro-2H-pyran-2-ylmethyl (3E)-2-methylhexa-3,5-dienoate.

Molecular Properties

Compound Name3,4-dihydro-2H-pyran-2-ylmethyl (3E)-2-methylhexa-3,5-dienoate
PubChem CID141084073
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name3,4-dihydro-2H-pyran-2-ylmethyl (3E)-2-methylhexa-3,5-dienoate
SMILESC=C/C=C/C(C)C(=O)OCC1CCC=CO1
InChIInChI=1S/C13H18O3/c1-3-4-7-11(2)13(14)16-10-12-8-5-6-9-15-12/h3-4,6-7,9,11-12H,1,5,8,10H2,2H3/b7-4+
InChIKeyRBYLQOIHNHXICC-QPJJXVBHSA-N
XLogP2.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(3Z,5Z)-2-methylhepta-3,5-dienoxy]methyl]-3,4-dihydro-2H-pyran
CID 145008768
2-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methoxy]acetic acid
CID 129384941
N-(2,2-difluoroethyl)-N-(3,4-dihydro-2H-pyran-2-ylmethyl)but-2-ynamide
CID 146083746
2-(3,4-dihydro-2H-pyran-2-ylmethylamino)propan-1-ol
CID 62066153
methyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate
CID 62065434
propan-2-yl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoate
CID 62064207
(2S)-1-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl-[(2S)-1-hydroxypropan-2-yl]amino]propan-2-ol
CID 99798855
(3E)-2-methylhexa-3,5-dienoate
CID 22754991
O-ethyl 3-(3,4-dihydro-2H-pyran-2-yl)propanethioate
CID 54250960
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-fluoro-2-methylpropanamide
CID 130783856
oxiran-2-ylmethyl 2-(oxiran-2-ylmethyl)but-3-enoate
CID 173416070
methyl 3,4-dihydro-2H-pyran-2-carboxylate
CID 10909671

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-pyran-2-ylmethyl (3E)-2-methylhexa-3,5-dienoate?
The IUPAC name of 3,4-dihydro-2H-pyran-2-ylmethyl (3E)-2-methylhexa-3,5-dienoate (CID 141084073) is 3,4-dihydro-2H-pyran-2-ylmethyl (3E)-2-methylhexa-3,5-dienoate.
What is the SMILES notation for 3,4-dihydro-2H-pyran-2-ylmethyl (3E)-2-methylhexa-3,5-dienoate?
The canonical SMILES for 3,4-dihydro-2H-pyran-2-ylmethyl (3E)-2-methylhexa-3,5-dienoate is C=C/C=C/C(C)C(=O)OCC1CCC=CO1.
What is the InChIKey of 3,4-dihydro-2H-pyran-2-ylmethyl (3E)-2-methylhexa-3,5-dienoate?
The InChIKey is RBYLQOIHNHXICC-QPJJXVBHSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-4-7-11(2)13(14)16-10-12-8-5-6-9-15-12/h3-4,6-7,9,11-12H,1,5,8,10H2,2H3/b7-4+.
What are the key properties of 3,4-dihydro-2H-pyran-2-ylmethyl (3E)-2-methylhexa-3,5-dienoate?
3,4-dihydro-2H-pyran-2-ylmethyl (3E)-2-methylhexa-3,5-dienoate has a molecular weight of 222.28 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-pyran-2-ylmethyl (3E)-2-methylhexa-3,5-dienoate is sourced from PubChem (CID 141084073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).