[(3E,6E)-2-methylnona-3,6-dien-2-yl] propanoate

C13H22O2 — CID 101282962

IUPAC[(3E,6E)-2-methylnona-3,6-dien-2-yl] propanoate
SMILESCC/C=C/C/C=C/C(C)(C)OC(=O)CC
InChIInChI=1S/C13H22O2/c1-5-7-8-9-10-11-13(3,4)15-12(14)6-2/h7-8,10-11H,5-6,9H2,1-4H3/b8-7+,11-10+
InChIKeyOLBAQOFRKLMUSU-ZDVGBALWSA-N
MW210.32 g/mol
LogP3.63
Rot. Bonds6

About [(3E,6E)-2-methylnona-3,6-dien-2-yl] propanoate

[(3E,6E)-2-methylnona-3,6-dien-2-yl] propanoate (PubChem CID 101282962) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is [(3E,6E)-2-methylnona-3,6-dien-2-yl] propanoate.

Molecular Properties

Compound Name[(3E,6E)-2-methylnona-3,6-dien-2-yl] propanoate
PubChem CID101282962
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name[(3E,6E)-2-methylnona-3,6-dien-2-yl] propanoate
SMILESCC/C=C/C/C=C/C(C)(C)OC(=O)CC
InChIInChI=1S/C13H22O2/c1-5-7-8-9-10-11-13(3,4)15-12(14)6-2/h7-8,10-11H,5-6,9H2,1-4H3/b8-7+,11-10+
InChIKeyOLBAQOFRKLMUSU-ZDVGBALWSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.63
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

(2-methyl-1-oxopropan-2-yl) propanoate
CID 88871644
tert-butyl hex-3-enoate
CID 147801366
methyl (3Z,6Z,9Z)-dodeca-3,6,9-trienoate
CID 121274529
tricosa-5,8,11,14,17,20-hexaenoyl tricosa-5,8,11,14,17,20-hexaenoate
CID 154134674
pentadeca-3,6,9,12-tetraene
CID 123748490
tert-butyl propanoate;hydrobromide
CID 172778720
ethyl (3Z,6Z)-nona-3,6-dienoate
CID 122667686
ethyl 2,2-dimethyldocosa-4,7,10,13,16,19-hexaenoate
CID 90712434
methyl (4E,7E)-deca-4,7-dienoate
CID 102118317
prop-2-enyl docosa-4,7,10,13,16,19-hexaenoate
CID 91333879
(2-aminoacetyl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 163810867
prop-2-enyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 87748807

Frequently Asked Questions

What is the IUPAC name of [(3E,6E)-2-methylnona-3,6-dien-2-yl] propanoate?
The IUPAC name of [(3E,6E)-2-methylnona-3,6-dien-2-yl] propanoate (CID 101282962) is [(3E,6E)-2-methylnona-3,6-dien-2-yl] propanoate.
What is the SMILES notation for [(3E,6E)-2-methylnona-3,6-dien-2-yl] propanoate?
The canonical SMILES for [(3E,6E)-2-methylnona-3,6-dien-2-yl] propanoate is CC/C=C/C/C=C/C(C)(C)OC(=O)CC.
What is the InChIKey of [(3E,6E)-2-methylnona-3,6-dien-2-yl] propanoate?
The InChIKey is OLBAQOFRKLMUSU-ZDVGBALWSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-7-8-9-10-11-13(3,4)15-12(14)6-2/h7-8,10-11H,5-6,9H2,1-4H3/b8-7+,11-10+.
What are the key properties of [(3E,6E)-2-methylnona-3,6-dien-2-yl] propanoate?
[(3E,6E)-2-methylnona-3,6-dien-2-yl] propanoate has a molecular weight of 210.32 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,6E)-2-methylnona-3,6-dien-2-yl] propanoate is sourced from PubChem (CID 101282962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).