1-tert-butyl-4-[[(1Z,3Z,5E)-5-ethylidene-1-methoxy-7-methylocta-1,3,6-trien-2-yl]oxymethyl]benzene;ethane

C25H38O2 — CID 143260542

IUPAC1-tert-butyl-4-[[(1Z,3Z,5E)-5-ethylidene-1-methoxy-7-methylocta-1,3,6-trien-2-yl]oxymethyl]benzene;ethane
SMILESC/C=C(C=C(C)C)\C=C/C(=C/OC)OCc1ccc(C(C)(C)C)cc1.CC
InChIInChI=1S/C23H32O2.C2H6/c1-8-19(15-18(2)3)11-14-22(17-24-7)25-16-20-9-12-21(13-10-20)23(4,5)6;1-2/h8-15,17H,16H2,1-7H3;1-2H3/b14-11-,19-8+,22-17-;
InChIKeyNSVLFWGHTPJIQN-FQALRAKCSA-N
MW370.58 g/mol
LogP7.48
Rot. Bonds7

About 1-tert-butyl-4-[[(1Z,3Z,5E)-5-ethylidene-1-methoxy-7-methylocta-1,3,6-trien-2-yl]oxymethyl]benzene;ethane

1-tert-butyl-4-[[(1Z,3Z,5E)-5-ethylidene-1-methoxy-7-methylocta-1,3,6-trien-2-yl]oxymethyl]benzene;ethane (PubChem CID 143260542) has the molecular formula C25H38O2 and a molecular weight of 370.58 g/mol. Its IUPAC name is 1-tert-butyl-4-[[(1Z,3Z,5E)-5-ethylidene-1-methoxy-7-methylocta-1,3,6-trien-2-yl]oxymethyl]benzene;ethane.

Molecular Properties

Compound Name1-tert-butyl-4-[[(1Z,3Z,5E)-5-ethylidene-1-methoxy-7-methylocta-1,3,6-trien-2-yl]oxymethyl]benzene;ethane
PubChem CID143260542
Molecular FormulaC25H38O2
Molecular Weight370.58 g/mol
Exact Mass370.29
IUPAC Name1-tert-butyl-4-[[(1Z,3Z,5E)-5-ethylidene-1-methoxy-7-methylocta-1,3,6-trien-2-yl]oxymethyl]benzene;ethane
SMILESC/C=C(C=C(C)C)\C=C/C(=C/OC)OCc1ccc(C(C)(C)C)cc1.CC
InChIInChI=1S/C23H32O2.C2H6/c1-8-19(15-18(2)3)11-14-22(17-24-7)25-16-20-9-12-21(13-10-20)23(4,5)6;1-2/h8-15,17H,16H2,1-7H3;1-2H3/b14-11-,19-8+,22-17-;
InChIKeyNSVLFWGHTPJIQN-FQALRAKCSA-N
XLogP7.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.58
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[[(1Z,3Z,5E)-5-ethylidene-1-methoxy-7-methylocta-1,3,6-trien-2-yl]oxymethyl]benzene;ethane?
The IUPAC name of 1-tert-butyl-4-[[(1Z,3Z,5E)-5-ethylidene-1-methoxy-7-methylocta-1,3,6-trien-2-yl]oxymethyl]benzene;ethane (CID 143260542) is 1-tert-butyl-4-[[(1Z,3Z,5E)-5-ethylidene-1-methoxy-7-methylocta-1,3,6-trien-2-yl]oxymethyl]benzene;ethane.
What is the SMILES notation for 1-tert-butyl-4-[[(1Z,3Z,5E)-5-ethylidene-1-methoxy-7-methylocta-1,3,6-trien-2-yl]oxymethyl]benzene;ethane?
The canonical SMILES for 1-tert-butyl-4-[[(1Z,3Z,5E)-5-ethylidene-1-methoxy-7-methylocta-1,3,6-trien-2-yl]oxymethyl]benzene;ethane is C/C=C(C=C(C)C)\C=C/C(=C/OC)OCc1ccc(C(C)(C)C)cc1.CC.
What is the InChIKey of 1-tert-butyl-4-[[(1Z,3Z,5E)-5-ethylidene-1-methoxy-7-methylocta-1,3,6-trien-2-yl]oxymethyl]benzene;ethane?
The InChIKey is NSVLFWGHTPJIQN-FQALRAKCSA-N. The full InChI is InChI=1S/C23H32O2.C2H6/c1-8-19(15-18(2)3)11-14-22(17-24-7)25-16-20-9-12-21(13-10-20)23(4,5)6;1-2/h8-15,17H,16H2,1-7H3;1-2H3/b14-11-,19-8+,22-17-;.
What are the key properties of 1-tert-butyl-4-[[(1Z,3Z,5E)-5-ethylidene-1-methoxy-7-methylocta-1,3,6-trien-2-yl]oxymethyl]benzene;ethane?
1-tert-butyl-4-[[(1Z,3Z,5E)-5-ethylidene-1-methoxy-7-methylocta-1,3,6-trien-2-yl]oxymethyl]benzene;ethane has a molecular weight of 370.58 g/mol, XLogP of 7.48, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[[(1Z,3Z,5E)-5-ethylidene-1-methoxy-7-methylocta-1,3,6-trien-2-yl]oxymethyl]benzene;ethane is sourced from PubChem (CID 143260542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).