(2E,3Z)-2-butan-2-ylidene-4-ethyl-6-methyl-7-methylidene-3-propylideneazepane

C17H29N — CID 134417773

IUPAC(2E,3Z)-2-butan-2-ylidene-4-ethyl-6-methyl-7-methylidene-3-propylideneazepane
SMILESC=C1NC(=C(\C)CC)/C(=C\CC)C(CC)CC1C
InChIInChI=1S/C17H29N/c1-7-10-16-15(9-3)11-13(5)14(6)18-17(16)12(4)8-2/h10,13,15,18H,6-9,11H2,1-5H3/b16-10-,17-12+
InChIKeyYYJTYQZKIHVTFR-OGLSOCIUSA-N
MW247.43 g/mol
LogP5.18
Rot. Bonds3

About (2E,3Z)-2-butan-2-ylidene-4-ethyl-6-methyl-7-methylidene-3-propylideneazepane

(2E,3Z)-2-butan-2-ylidene-4-ethyl-6-methyl-7-methylidene-3-propylideneazepane (PubChem CID 134417773) has the molecular formula C17H29N and a molecular weight of 247.43 g/mol. Its IUPAC name is (2E,3Z)-2-butan-2-ylidene-4-ethyl-6-methyl-7-methylidene-3-propylideneazepane.

Molecular Properties

Compound Name(2E,3Z)-2-butan-2-ylidene-4-ethyl-6-methyl-7-methylidene-3-propylideneazepane
PubChem CID134417773
Molecular FormulaC17H29N
Molecular Weight247.43 g/mol
Exact Mass247.23
IUPAC Name(2E,3Z)-2-butan-2-ylidene-4-ethyl-6-methyl-7-methylidene-3-propylideneazepane
SMILESC=C1NC(=C(\C)CC)/C(=C\CC)C(CC)CC1C
InChIInChI=1S/C17H29N/c1-7-10-16-15(9-3)11-13(5)14(6)18-17(16)12(4)8-2/h10,13,15,18H,6-9,11H2,1-5H3/b16-10-,17-12+
InChIKeyYYJTYQZKIHVTFR-OGLSOCIUSA-N
XLogP5.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500247.43
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2E,3Z)-2-butan-2-ylidene-4-ethyl-6-methyl-7-methylidene-3-propylideneazepane?
The IUPAC name of (2E,3Z)-2-butan-2-ylidene-4-ethyl-6-methyl-7-methylidene-3-propylideneazepane (CID 134417773) is (2E,3Z)-2-butan-2-ylidene-4-ethyl-6-methyl-7-methylidene-3-propylideneazepane.
What is the SMILES notation for (2E,3Z)-2-butan-2-ylidene-4-ethyl-6-methyl-7-methylidene-3-propylideneazepane?
The canonical SMILES for (2E,3Z)-2-butan-2-ylidene-4-ethyl-6-methyl-7-methylidene-3-propylideneazepane is C=C1NC(=C(\C)CC)/C(=C\CC)C(CC)CC1C.
What is the InChIKey of (2E,3Z)-2-butan-2-ylidene-4-ethyl-6-methyl-7-methylidene-3-propylideneazepane?
The InChIKey is YYJTYQZKIHVTFR-OGLSOCIUSA-N. The full InChI is InChI=1S/C17H29N/c1-7-10-16-15(9-3)11-13(5)14(6)18-17(16)12(4)8-2/h10,13,15,18H,6-9,11H2,1-5H3/b16-10-,17-12+.
What are the key properties of (2E,3Z)-2-butan-2-ylidene-4-ethyl-6-methyl-7-methylidene-3-propylideneazepane?
(2E,3Z)-2-butan-2-ylidene-4-ethyl-6-methyl-7-methylidene-3-propylideneazepane has a molecular weight of 247.43 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-2-butan-2-ylidene-4-ethyl-6-methyl-7-methylidene-3-propylideneazepane is sourced from PubChem (CID 134417773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).