[(2E)-3,7-dimethylocta-2,6-dienyl] but-3-enoate

C14H22O2 — CID 139889116

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl] but-3-enoate
SMILESC=CCC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C14H22O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h5,8,10H,1,6-7,9,11H2,2-4H3/b13-10+
InChIKeySVFXRPQJAGNCNK-JLHYYAGUSA-N
MW222.33 g/mol
LogP3.80
Rot. Bonds7

About [(2E)-3,7-dimethylocta-2,6-dienyl] but-3-enoate

[(2E)-3,7-dimethylocta-2,6-dienyl] but-3-enoate (PubChem CID 139889116) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienyl] but-3-enoate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl] but-3-enoate
PubChem CID139889116
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl] but-3-enoate
SMILESC=CCC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C14H22O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h5,8,10H,1,6-7,9,11H2,2-4H3/b13-10+
InChIKeySVFXRPQJAGNCNK-JLHYYAGUSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate
CID 57495010
[(2E,6Z,10E,14Z,18Z,22E,26E,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] (4Z)-5,9-dimethyldeca-4,8-dienoate
CID 24837329
alumane;[(2E)-3,7-dimethylocta-2,6-dienyl] (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate
CID 173458280
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanedioate
CID 102530693
[(2E)-3,7-dimethylocta-2,6-dienyl] 3-methylbut-3-enoate
CID 10966517
3,7,11-trimethyldodeca-2,6,10-trienyl 3-sulfanylpropanoate
CID 57047434
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2-aminoacetate
CID 46937945
[(2E)-3,7-dimethylocta-2,6-dienyl] 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]amino]acetate
CID 140995074
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
3,7-dimethylocta-2,6-dienyl 7,11-dimethyldodeca-6,10-dienoate
CID 91565199
[(2E)-3,7-dimethylocta-2,6-dienyl] 4-bromobutanoate
CID 176892958
5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoic acid
CID 87993792

Frequently Asked Questions

What is the IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] but-3-enoate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] but-3-enoate (CID 139889116) is [(2E)-3,7-dimethylocta-2,6-dienyl] but-3-enoate.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienyl] but-3-enoate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl] but-3-enoate is C=CCC(=O)OC/C=C(\C)CCC=C(C)C.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,6-dienyl] but-3-enoate?
The InChIKey is SVFXRPQJAGNCNK-JLHYYAGUSA-N. The full InChI is InChI=1S/C14H22O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h5,8,10H,1,6-7,9,11H2,2-4H3/b13-10+.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienyl] but-3-enoate?
[(2E)-3,7-dimethylocta-2,6-dienyl] but-3-enoate has a molecular weight of 222.33 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3,7-dimethylocta-2,6-dienyl] but-3-enoate is sourced from PubChem (CID 139889116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).