methyl (2E,6E)-3-(dimethoxymethyl)-7,11-dimethyldodeca-2,6,10-trienoate

C18H30O4 — CID 10913929

IUPACmethyl (2E,6E)-3-(dimethoxymethyl)-7,11-dimethyldodeca-2,6,10-trienoate
SMILESCOC(=O)/C=C(\CC/C=C(\C)CCC=C(C)C)C(OC)OC
InChIInChI=1S/C18H30O4/c1-14(2)9-7-10-15(3)11-8-12-16(13-17(19)20-4)18(21-5)22-6/h9,11,13,18H,7-8,10,12H2,1-6H3/b15-11+,16-13+
InChIKeyGVAUPKSNNFHSCR-NWFDBUFXSA-N
MW310.43 g/mol
LogP4.18
Rot. Bonds10

About methyl (2E,6E)-3-(dimethoxymethyl)-7,11-dimethyldodeca-2,6,10-trienoate

methyl (2E,6E)-3-(dimethoxymethyl)-7,11-dimethyldodeca-2,6,10-trienoate (PubChem CID 10913929) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is methyl (2E,6E)-3-(dimethoxymethyl)-7,11-dimethyldodeca-2,6,10-trienoate.

Molecular Properties

Compound Namemethyl (2E,6E)-3-(dimethoxymethyl)-7,11-dimethyldodeca-2,6,10-trienoate
PubChem CID10913929
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Namemethyl (2E,6E)-3-(dimethoxymethyl)-7,11-dimethyldodeca-2,6,10-trienoate
SMILESCOC(=O)/C=C(\CC/C=C(\C)CCC=C(C)C)C(OC)OC
InChIInChI=1S/C18H30O4/c1-14(2)9-7-10-15(3)11-8-12-16(13-17(19)20-4)18(21-5)22-6/h9,11,13,18H,7-8,10,12H2,1-6H3/b15-11+,16-13+
InChIKeyGVAUPKSNNFHSCR-NWFDBUFXSA-N
XLogP4.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(3E,7E,11E)-4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-2H-furan-5-one
CID 10090584
(2S)-2-methoxy-3-[(2R,6R)-6-methoxy-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one
CID 164611940
methyl 2,6,10-trimethyl-13-(5-oxo-2H-furan-3-yl)trideca-2,6,10-trienoate
CID 162932590
(1S,4Z,8E)-4,8,12-trimethyl-2,14-dioxabicyclo[9.3.0]tetradeca-4,8,11-trien-13-one
CID 163026020
3-(4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl)-2H-furan-5-one
CID 163069688
octyl (E)-5,5-dimethoxy-3-methylpent-2-enoate
CID 11129897
methyl (E)-5,5-dimethoxy-3-methylpent-2-enoate
CID 14926820
ethyl (2E,4R)-4-(dimethoxymethyl)-3-methylhepta-2,6-dienoate
CID 16757303
methyl (2Z,6Z)-9-(1,3-dioxolan-2-yl)-3,7-dimethylnona-2,6-dienoate
CID 52920533
Geranyl hexanolate
CID 132278903
ethyl (E)-5-(1,3-dioxan-2-yl)-3-methylpent-2-enoate
CID 132536224
methyl (2Z,6Z)-10,10-diethoxy-3-ethyl-7-methyldeca-2,6-dienoate
CID 134830571

Frequently Asked Questions

What is the IUPAC name of methyl (2E,6E)-3-(dimethoxymethyl)-7,11-dimethyldodeca-2,6,10-trienoate?
The IUPAC name of methyl (2E,6E)-3-(dimethoxymethyl)-7,11-dimethyldodeca-2,6,10-trienoate (CID 10913929) is methyl (2E,6E)-3-(dimethoxymethyl)-7,11-dimethyldodeca-2,6,10-trienoate.
What is the SMILES notation for methyl (2E,6E)-3-(dimethoxymethyl)-7,11-dimethyldodeca-2,6,10-trienoate?
The canonical SMILES for methyl (2E,6E)-3-(dimethoxymethyl)-7,11-dimethyldodeca-2,6,10-trienoate is COC(=O)/C=C(\CC/C=C(\C)CCC=C(C)C)C(OC)OC.
What is the InChIKey of methyl (2E,6E)-3-(dimethoxymethyl)-7,11-dimethyldodeca-2,6,10-trienoate?
The InChIKey is GVAUPKSNNFHSCR-NWFDBUFXSA-N. The full InChI is InChI=1S/C18H30O4/c1-14(2)9-7-10-15(3)11-8-12-16(13-17(19)20-4)18(21-5)22-6/h9,11,13,18H,7-8,10,12H2,1-6H3/b15-11+,16-13+.
What are the key properties of methyl (2E,6E)-3-(dimethoxymethyl)-7,11-dimethyldodeca-2,6,10-trienoate?
methyl (2E,6E)-3-(dimethoxymethyl)-7,11-dimethyldodeca-2,6,10-trienoate has a molecular weight of 310.43 g/mol, XLogP of 4.18, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,6E)-3-(dimethoxymethyl)-7,11-dimethyldodeca-2,6,10-trienoate is sourced from PubChem (CID 10913929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).