10,10-di(butan-2-yloxy)-2,6-dimethylundeca-2,6,8-triene

C21H38O2 — CID 144649738

IUPAC10,10-di(butan-2-yloxy)-2,6-dimethylundeca-2,6,8-triene
SMILESCCC(C)OC(C)(C=CC=C(C)CCC=C(C)C)OC(C)CC
InChIInChI=1S/C21H38O2/c1-9-19(6)22-21(8,23-20(7)10-2)16-12-15-18(5)14-11-13-17(3)4/h12-13,15-16,19-20H,9-11,14H2,1-8H3
InChIKeyVEQOUILMFBWCFZ-UHFFFAOYSA-N
MW322.53 g/mol
LogP6.58
Rot. Bonds11

About 10,10-di(butan-2-yloxy)-2,6-dimethylundeca-2,6,8-triene

10,10-di(butan-2-yloxy)-2,6-dimethylundeca-2,6,8-triene (PubChem CID 144649738) has the molecular formula C21H38O2 and a molecular weight of 322.53 g/mol. Its IUPAC name is 10,10-di(butan-2-yloxy)-2,6-dimethylundeca-2,6,8-triene.

Molecular Properties

Compound Name10,10-di(butan-2-yloxy)-2,6-dimethylundeca-2,6,8-triene
PubChem CID144649738
Molecular FormulaC21H38O2
Molecular Weight322.53 g/mol
Exact Mass322.29
IUPAC Name10,10-di(butan-2-yloxy)-2,6-dimethylundeca-2,6,8-triene
SMILESCCC(C)OC(C)(C=CC=C(C)CCC=C(C)C)OC(C)CC
InChIInChI=1S/C21H38O2/c1-9-19(6)22-21(8,23-20(7)10-2)16-12-15-18(5)14-11-13-17(3)4/h12-13,15-16,19-20H,9-11,14H2,1-8H3
InChIKeyVEQOUILMFBWCFZ-UHFFFAOYSA-N
XLogP6.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.53
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3Z,5E)-1,1,1-trifluoro-2,6,10-trimethylundeca-3,5,9-trien-2-ol
CID 177425509
(5E,7E)-4,8,12-trimethyltrideca-5,7,11-trien-1-yn-4-ol
CID 20732946
[(1E,3E)-4,8-dimethylnona-1,3,7-trienyl]-di(propan-2-yl)phosphane
CID 50905460
2,6,10,11-tetramethyldodeca-2,6,8-triene
CID 123796118
acetylene;(3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-one;(4E,6E)-3,7,11-trimethyldodeca-4,6,10-trien-1-yn-3-ol
CID 158821892
3,7,11-trimethyldodeca-4,6,10-trien-2-one
CID 91406530
6,10,14,18-tetramethylnonadeca-3,5,9,13,17-pentaen-2-one
CID 54479411
3,7,11-trimethyldodeca-1,4,6,10-tetraen-2-ol
CID 74014383
(6E)-2,6,10,10-tetramethylundeca-2,6-diene
CID 59164889
2,6,10-trimethyl-14,14-bis(4-methylpentoxy)pentadeca-2,6,10-triene
CID 140780753
2,6,10,14,18,23,27,31,35-nonamethylhexatriaconta-2,6,8,10,12,14,16,18,20,22,24,26,28,30,34-pentadecaene
CID 123174328
(6E,8E,10Z,12E,14Z,16E,18Z,20E,22Z,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene
CID 21145326

Frequently Asked Questions

What is the IUPAC name of 10,10-di(butan-2-yloxy)-2,6-dimethylundeca-2,6,8-triene?
The IUPAC name of 10,10-di(butan-2-yloxy)-2,6-dimethylundeca-2,6,8-triene (CID 144649738) is 10,10-di(butan-2-yloxy)-2,6-dimethylundeca-2,6,8-triene.
What is the SMILES notation for 10,10-di(butan-2-yloxy)-2,6-dimethylundeca-2,6,8-triene?
The canonical SMILES for 10,10-di(butan-2-yloxy)-2,6-dimethylundeca-2,6,8-triene is CCC(C)OC(C)(C=CC=C(C)CCC=C(C)C)OC(C)CC.
What is the InChIKey of 10,10-di(butan-2-yloxy)-2,6-dimethylundeca-2,6,8-triene?
The InChIKey is VEQOUILMFBWCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O2/c1-9-19(6)22-21(8,23-20(7)10-2)16-12-15-18(5)14-11-13-17(3)4/h12-13,15-16,19-20H,9-11,14H2,1-8H3.
What are the key properties of 10,10-di(butan-2-yloxy)-2,6-dimethylundeca-2,6,8-triene?
10,10-di(butan-2-yloxy)-2,6-dimethylundeca-2,6,8-triene has a molecular weight of 322.53 g/mol, XLogP of 6.58, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-di(butan-2-yloxy)-2,6-dimethylundeca-2,6,8-triene is sourced from PubChem (CID 144649738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).