[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] 2-methylpropanoate

C19H32O2 — CID 25021984

IUPAC[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] 2-methylpropanoate
SMILESC=C[C@](C)(CC/C=C(\C)CCC=C(C)C)OC(=O)C(C)C
InChIInChI=1S/C19H32O2/c1-8-19(7,21-18(20)16(4)5)14-10-13-17(6)12-9-11-15(2)3/h8,11,13,16H,1,9-10,12,14H2,2-7H3/b17-13+/t19-/m1/s1
InChIKeyTXLYSYOKEBFFAC-XEYRCQSKSA-N
MW292.46 g/mol
LogP5.60
Rot. Bonds9

About [(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] 2-methylpropanoate

[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] 2-methylpropanoate (PubChem CID 25021984) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is [(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] 2-methylpropanoate
PubChem CID25021984
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Name[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] 2-methylpropanoate
SMILESC=C[C@](C)(CC/C=C(\C)CCC=C(C)C)OC(=O)C(C)C
InChIInChI=1S/C19H32O2/c1-8-19(7,21-18(20)16(4)5)14-10-13-17(6)12-9-11-15(2)3/h8,11,13,16H,1,9-10,12,14H2,2-7H3/b17-13+/t19-/m1/s1
InChIKeyTXLYSYOKEBFFAC-XEYRCQSKSA-N
XLogP5.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.46
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] 2-methylpropanoate with MolForge

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Related Compounds

[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] 2-methylpropanoate
CID 5363453
1-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,7-dimethylocta-2,6-diene
CID 76549407
(2E)-1-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]oxy-3,7-dimethylocta-2,6-dien-1-ol
CID 87863906
3-O-(3,7-dimethylocta-1,6-dien-3-yl) 1-O-methyl propanedioate
CID 564469
acetic acid;3-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,7-dimethylocta-1,6-diene
CID 174957070
phosphono [(3S)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] hydrogen phosphate
CID 123262042
(4E)-5,9-dimethyldeca-4,8-dienoic acid;3-ethenyl-3,7-dimethyloct-6-enoic acid
CID 174495173
3,7-dimethylocta-1,6-dien-3-yl 3,4,4-trichlorobut-3-enoate
CID 71378030
3,7-dimethylocta-1,6-dien-3-yl 4,8-dioxodecanoate
CID 87885017
(4E,8E,12E,16E)-5,9,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 102141695
(6E)-2,6,10,10-tetramethylundeca-2,6-diene
CID 59164889
(6E,10E)-2,6,10-trimethyl-14,14-bis(2-methylpropoxy)pentadeca-2,6,10-triene
CID 90239470

Frequently Asked Questions

What is the IUPAC name of [(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] 2-methylpropanoate?
The IUPAC name of [(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] 2-methylpropanoate (CID 25021984) is [(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] 2-methylpropanoate.
What is the SMILES notation for [(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] 2-methylpropanoate?
The canonical SMILES for [(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] 2-methylpropanoate is C=C[C@](C)(CC/C=C(\C)CCC=C(C)C)OC(=O)C(C)C.
What is the InChIKey of [(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] 2-methylpropanoate?
The InChIKey is TXLYSYOKEBFFAC-XEYRCQSKSA-N. The full InChI is InChI=1S/C19H32O2/c1-8-19(7,21-18(20)16(4)5)14-10-13-17(6)12-9-11-15(2)3/h8,11,13,16H,1,9-10,12,14H2,2-7H3/b17-13+/t19-/m1/s1.
What are the key properties of [(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] 2-methylpropanoate?
[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] 2-methylpropanoate has a molecular weight of 292.46 g/mol, XLogP of 5.60, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] 2-methylpropanoate is sourced from PubChem (CID 25021984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).