methyl (2S,3R,4E)-3-(3-hydroxypropyl)-2,6-dimethylhepta-4,6-dienoate

C13H22O3 — CID 15491388

IUPACmethyl (2S,3R,4E)-3-(3-hydroxypropyl)-2,6-dimethylhepta-4,6-dienoate
SMILESC=C(C)/C=C/C(CCCO)[C@H](C)C(=O)OC
InChIInChI=1S/C13H22O3/c1-10(2)7-8-12(6-5-9-14)11(3)13(15)16-4/h7-8,11-12,14H,1,5-6,9H2,2-4H3/b8-7+/t11-,12?/m0/s1
InChIKeySJTFDYALNQYPSJ-DTNZUVIQSA-N
MW226.32 g/mol
LogP2.32
Rot. Bonds7

About methyl (2S,3R,4E)-3-(3-hydroxypropyl)-2,6-dimethylhepta-4,6-dienoate

methyl (2S,3R,4E)-3-(3-hydroxypropyl)-2,6-dimethylhepta-4,6-dienoate (PubChem CID 15491388) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is methyl (2S,3R,4E)-3-(3-hydroxypropyl)-2,6-dimethylhepta-4,6-dienoate.

Molecular Properties

Compound Namemethyl (2S,3R,4E)-3-(3-hydroxypropyl)-2,6-dimethylhepta-4,6-dienoate
PubChem CID15491388
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namemethyl (2S,3R,4E)-3-(3-hydroxypropyl)-2,6-dimethylhepta-4,6-dienoate
SMILESC=C(C)/C=C/C(CCCO)[C@H](C)C(=O)OC
InChIInChI=1S/C13H22O3/c1-10(2)7-8-12(6-5-9-14)11(3)13(15)16-4/h7-8,11-12,14H,1,5-6,9H2,2-4H3/b8-7+/t11-,12?/m0/s1
InChIKeySJTFDYALNQYPSJ-DTNZUVIQSA-N
XLogP2.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2S,3R,4E)-3-(3-hydroxypropyl)-2,6-dimethylhepta-4,6-dienoate with MolForge

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Related Compounds

6-methyl-3-propan-2-ylhepta-4,6-dien-1-ol
CID 54173872
[(3R,4E)-6-methyl-3-propan-2-ylhepta-4,6-dienyl] acetate
CID 45141058
5,9-dimethyl-4-(3-methylbuta-1,3-dienyl)dec-8-en-1-ol
CID 71323330
(7E)-4,9-dimethyldeca-7,9-diene-1,6-diol
CID 14805466
carbon monoxide;dimethyl 2-[(1E)-3-methylbuta-1,3-dienyl]propanedioate;iron
CID 10925775
methyl 3-(3-hydroxypropylsulfanyl)-2-methylbutanoate
CID 79392442
dimethyl 2-[(2E)-4-methylpenta-2,4-dienyl]propanedioate
CID 14737677
(3E)-2,5-dimethylnona-1,3-diene
CID 14899752
dimethyl 2-methyl-2-[(3Z)-5-methylhexa-3,5-dien-2-yl]propanedioate
CID 11728609
(2Z,6R,7E)-3,9-dimethyl-6-propan-2-yldeca-2,7,9-trienal
CID 163086785
methyl (2S,3R)-3-ethyl-2,4-dimethylpent-4-enoate
CID 10844880
methyl (2S,3S)-3-amino-2-methylbutanoate
CID 55285448

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4E)-3-(3-hydroxypropyl)-2,6-dimethylhepta-4,6-dienoate?
The IUPAC name of methyl (2S,3R,4E)-3-(3-hydroxypropyl)-2,6-dimethylhepta-4,6-dienoate (CID 15491388) is methyl (2S,3R,4E)-3-(3-hydroxypropyl)-2,6-dimethylhepta-4,6-dienoate.
What is the SMILES notation for methyl (2S,3R,4E)-3-(3-hydroxypropyl)-2,6-dimethylhepta-4,6-dienoate?
The canonical SMILES for methyl (2S,3R,4E)-3-(3-hydroxypropyl)-2,6-dimethylhepta-4,6-dienoate is C=C(C)/C=C/C(CCCO)[C@H](C)C(=O)OC.
What is the InChIKey of methyl (2S,3R,4E)-3-(3-hydroxypropyl)-2,6-dimethylhepta-4,6-dienoate?
The InChIKey is SJTFDYALNQYPSJ-DTNZUVIQSA-N. The full InChI is InChI=1S/C13H22O3/c1-10(2)7-8-12(6-5-9-14)11(3)13(15)16-4/h7-8,11-12,14H,1,5-6,9H2,2-4H3/b8-7+/t11-,12?/m0/s1.
What are the key properties of methyl (2S,3R,4E)-3-(3-hydroxypropyl)-2,6-dimethylhepta-4,6-dienoate?
methyl (2S,3R,4E)-3-(3-hydroxypropyl)-2,6-dimethylhepta-4,6-dienoate has a molecular weight of 226.32 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4E)-3-(3-hydroxypropyl)-2,6-dimethylhepta-4,6-dienoate is sourced from PubChem (CID 15491388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).