(1E,3E,4E)-3-ethylidene-5,6-dimethoxy-2-propan-2-ylhepta-1,4,6-trien-1-ol;2-methylpropane

C18H32O3 — CID 156877716

IUPAC(1E,3E,4E)-3-ethylidene-5,6-dimethoxy-2-propan-2-ylhepta-1,4,6-trien-1-ol;2-methylpropane
SMILESC=C(OC)/C(=C\C(=C/C)\C(=C\O)C(C)C)OC.CC(C)C
InChIInChI=1S/C14H22O3.C4H10/c1-7-12(13(9-15)10(2)3)8-14(17-6)11(4)16-5;1-4(2)3/h7-10,15H,4H2,1-3,5-6H3;4H,1-3H3/b12-7+,13-9+,14-8+;
InChIKeyNDCSWRKPQKMHDU-GPANOJLKSA-N
MW296.45 g/mol
LogP5.38
Rot. Bonds6

About (1E,3E,4E)-3-ethylidene-5,6-dimethoxy-2-propan-2-ylhepta-1,4,6-trien-1-ol;2-methylpropane

(1E,3E,4E)-3-ethylidene-5,6-dimethoxy-2-propan-2-ylhepta-1,4,6-trien-1-ol;2-methylpropane (PubChem CID 156877716) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is (1E,3E,4E)-3-ethylidene-5,6-dimethoxy-2-propan-2-ylhepta-1,4,6-trien-1-ol;2-methylpropane.

Molecular Properties

Compound Name(1E,3E,4E)-3-ethylidene-5,6-dimethoxy-2-propan-2-ylhepta-1,4,6-trien-1-ol;2-methylpropane
PubChem CID156877716
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Name(1E,3E,4E)-3-ethylidene-5,6-dimethoxy-2-propan-2-ylhepta-1,4,6-trien-1-ol;2-methylpropane
SMILESC=C(OC)/C(=C\C(=C/C)\C(=C\O)C(C)C)OC.CC(C)C
InChIInChI=1S/C14H22O3.C4H10/c1-7-12(13(9-15)10(2)3)8-14(17-6)11(4)16-5;1-4(2)3/h7-10,15H,4H2,1-3,5-6H3;4H,1-3H3/b12-7+,13-9+,14-8+;
InChIKeyNDCSWRKPQKMHDU-GPANOJLKSA-N
XLogP5.38
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.45
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (1E,3E,4E)-3-ethylidene-5,6-dimethoxy-2-propan-2-ylhepta-1,4,6-trien-1-ol;2-methylpropane?
The IUPAC name of (1E,3E,4E)-3-ethylidene-5,6-dimethoxy-2-propan-2-ylhepta-1,4,6-trien-1-ol;2-methylpropane (CID 156877716) is (1E,3E,4E)-3-ethylidene-5,6-dimethoxy-2-propan-2-ylhepta-1,4,6-trien-1-ol;2-methylpropane.
What is the SMILES notation for (1E,3E,4E)-3-ethylidene-5,6-dimethoxy-2-propan-2-ylhepta-1,4,6-trien-1-ol;2-methylpropane?
The canonical SMILES for (1E,3E,4E)-3-ethylidene-5,6-dimethoxy-2-propan-2-ylhepta-1,4,6-trien-1-ol;2-methylpropane is C=C(OC)/C(=C\C(=C/C)\C(=C\O)C(C)C)OC.CC(C)C.
What is the InChIKey of (1E,3E,4E)-3-ethylidene-5,6-dimethoxy-2-propan-2-ylhepta-1,4,6-trien-1-ol;2-methylpropane?
The InChIKey is NDCSWRKPQKMHDU-GPANOJLKSA-N. The full InChI is InChI=1S/C14H22O3.C4H10/c1-7-12(13(9-15)10(2)3)8-14(17-6)11(4)16-5;1-4(2)3/h7-10,15H,4H2,1-3,5-6H3;4H,1-3H3/b12-7+,13-9+,14-8+;.
What are the key properties of (1E,3E,4E)-3-ethylidene-5,6-dimethoxy-2-propan-2-ylhepta-1,4,6-trien-1-ol;2-methylpropane?
(1E,3E,4E)-3-ethylidene-5,6-dimethoxy-2-propan-2-ylhepta-1,4,6-trien-1-ol;2-methylpropane has a molecular weight of 296.45 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E,4E)-3-ethylidene-5,6-dimethoxy-2-propan-2-ylhepta-1,4,6-trien-1-ol;2-methylpropane is sourced from PubChem (CID 156877716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).